mp-19420: Sr2MgWO6 (tetragonal, I4/m, 87)

material

Sr₂MgWO₆

ID:

mp-19420

DOI:

10.17188/1194431

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Similar Structures
Calculation Summary
User Data
Provenance/Citation

Tags: Distrontium magnesium tungstate(VI) Distrontium magnesium tungsten hexaoxide Distrontium magnesium tungstate

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering Unknown
Formation Energy / Atom -2.998 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 6.17 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 3.428 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin I4/m [87]
Hall -I 4
Point Group 4/m
Crystal System tetragonal

Band Structure

Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

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3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
C (mp-66)	<1 0 0>	<0 0 1>	0.001	63.8
MgF₂ (mp-1249)	<0 0 1>	<0 0 1>	0.004	287.2
Ni (mp-23)	<1 0 0>	<0 0 1>	0.004	159.6
BaTiO₃ (mp-5986)	<0 0 1>	<0 0 1>	0.008	31.9
PbS (mp-21276)	<1 0 0>	<0 0 1>	0.009	287.2
ZnSe (mp-1190)	<1 1 1>	<1 0 0>	0.017	228.5
TbScO₃ (mp-31119)	<0 1 1>	<1 1 1>	0.018	216.2
TbScO₃ (mp-31119)	<1 1 0>	<0 0 1>	0.019	63.8
BaTiO₃ (mp-5986)	<1 1 0>	<0 0 1>	0.021	95.7
GaAs (mp-2534)	<1 1 1>	<1 0 0>	0.021	228.5
GdScO₃ (mp-5690)	<1 1 0>	<0 0 1>	0.022	63.8
MgF₂ (mp-1249)	<1 0 1>	<0 0 1>	0.033	159.6
TePb (mp-19717)	<1 1 0>	<1 0 0>	0.044	182.8
NaCl (mp-22862)	<1 1 0>	<1 0 0>	0.048	45.7
Ge (mp-32)	<1 1 1>	<1 0 0>	0.049	228.5
DyScO₃ (mp-31120)	<0 1 1>	<1 1 1>	0.050	216.2
C (mp-48)	<0 0 1>	<1 0 1>	0.050	111.5
DyScO₃ (mp-31120)	<1 1 0>	<0 0 1>	0.056	63.8
BaF₂ (mp-1029)	<1 0 0>	<0 0 1>	0.060	159.6
KTaO₃ (mp-3614)	<1 1 0>	<1 0 0>	0.064	45.7
ZnO (mp-2133)	<0 0 1>	<1 0 1>	0.066	55.7
Y₃Fe₅O₁₂ (mp-19648)	<1 0 0>	<0 0 1>	0.072	159.6
InP (mp-20351)	<1 0 0>	<0 0 1>	0.076	287.2
KTaO₃ (mp-3614)	<1 1 1>	<1 0 1>	0.080	55.7
LiGaO₂ (mp-5854)	<1 1 0>	<1 0 1>	0.081	334.4
BN (mp-984)	<1 0 1>	<1 0 0>	0.087	182.8
CdS (mp-672)	<1 0 1>	<1 0 0>	0.089	228.5
AlN (mp-661)	<0 0 1>	<1 0 1>	0.102	111.5
Al (mp-134)	<1 1 0>	<1 0 0>	0.103	45.7
Fe₃O₄ (mp-19306)	<1 0 0>	<0 0 1>	0.114	287.2
CdS (mp-672)	<1 0 0>	<0 0 1>	0.131	319.1
NaCl (mp-22862)	<1 0 0>	<0 0 1>	0.131	31.9
NdGaO₃ (mp-3196)	<1 0 1>	<0 0 1>	0.132	159.6
TeO₂ (mp-2125)	<0 1 0>	<1 0 0>	0.133	137.1
Al (mp-134)	<1 1 1>	<1 0 1>	0.139	55.7
MgF₂ (mp-1249)	<1 0 0>	<0 0 1>	0.139	191.5
GaN (mp-804)	<1 0 1>	<1 1 1>	0.141	288.3
LaAlO₃ (mp-2920)	<0 0 1>	<1 0 1>	0.145	334.4
Au (mp-81)	<1 1 0>	<1 0 0>	0.147	274.2
BaTiO₃ (mp-5986)	<1 0 0>	<1 0 0>	0.162	137.1
NdGaO₃ (mp-3196)	<0 0 1>	<1 0 0>	0.164	91.4
SiC (mp-11714)	<0 0 1>	<1 0 0>	0.179	228.5
TiO₂ (mp-2657)	<1 0 0>	<0 0 1>	0.190	319.1
KTaO₃ (mp-3614)	<1 0 0>	<0 0 1>	0.190	31.9
GaN (mp-804)	<1 0 0>	<0 0 1>	0.191	255.3
Au (mp-81)	<1 0 0>	<0 0 1>	0.194	159.6
TiO₂ (mp-390)	<1 0 0>	<1 0 1>	0.197	111.5
TeO₂ (mp-2125)	<1 1 0>	<1 1 0>	0.197	193.9
NdGaO₃ (mp-3196)	<1 0 0>	<1 0 1>	0.198	222.9
Ni (mp-23)	<1 1 0>	<1 0 0>	0.198	137.1

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
224	57	89	0	0	-1
57	224	89	0	0	1
89	89	228	0	0	0
0	0	0	72	0	0
0	0	0	0	72	0
-1	1	0	0	0	69

Compliance Tensor Sij (10^-12Pa^-1)
5.4	-0.6	-1.8	0	0	0.1
-0.6	5.4	-1.8	0	0	-0.1
-1.8	-1.8	5.8	0	0	0
0	0	0	13.9	0	0
0	0	0	0	13.9	0
0.1	-0.1	0	0	0	14.5

Shear Modulus G_V 72 GPa	Bulk Modulus K_V 127 GPa
Shear Modulus G_R 71 GPa	Bulk Modulus K_R 126 GPa
Shear Modulus G_VRH 72 GPa	Bulk Modulus K_VRH 127 GPa
Elastic Anisotropy 0.05	Poisson's Ratio 0.26

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Sr₂CoReO₆ (mp-31515)	0.0915	0.035	4
Sr₂GaSbO₆ (mp-6304)	0.1168	0.026	4
Sr₂NiMoO₆ (mp-18940)	0.0227	0.000	4
EuBa₂TaO₆ (mp-21348)	0.1025	0.000	4
EuBa₂NbO₆ (mp-13323)	0.1050	0.000	4
SrHfO₃ (mp-3721)	0.2527	0.006	3
CsSnI₃ (mp-616378)	0.2198	0.003	3
CeAlO₃ (mp-4096)	0.1188	0.000	3
SrRuO₃ (mp-4525)	0.2122	0.010	3
KMnF₃ (mp-555359)	0.1582	0.000	3
Sr₈Mg₃Fe(MoO₆)₄ (mp-744025)	0.2643	0.000	5
Sr₁₀Fe₄Co(MoO₆)₅ (mp-745112)	0.2131	0.075	5
Sr₂₀Fe₃Co₇(MoO₆)₁₀ (mp-744266)	0.2956	0.002	5
Sr₂₀FeCo₉(MoO₆)₁₀ (mp-706242)	0.1872	0.000	5
Sr₂₀Fe₉Co(MoO₆)₁₀ (mp-745210)	0.3107	0.000	5

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA+U	Energy Cutoff 520 eV
# of K-points 36	U Values W: 6.2 eV
Pseudopotentials VASP PAW: O Mg_pv Sr_sv W_pv	Final Energy/Atom -6.8950 eV
Corrected Energy -77.5151 eV How do we arrive at this value? -77.5151 eV = -68.9503 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction) Definitions of corrections

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:

Ivano Castelli

name	conditions	value	ref
band gap	type indirect method Kohn-Sham functional GLLB-SC	3.74 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method Kohn-Sham functional GLLB-SC	3.74 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type indirect method quasiparticle functional GLLB-SC	4.68 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method quasiparticle functional GLLB-SC	4.68 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
derivative discontinuity	functional GLLB-SC	0.94 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }

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ICSD IDs

155306
155307
155308
155309
155310
168463
151703
152574

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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

Sr2MgWO6

ID:

mp-19420

DOI:

10.17188/1194431

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Band Structure

Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

User Data

dtu

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

JSON History

BibTex Citation

ICSD IDs

Submitted by

Sr₂MgWO₆

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH