material

Sr2MgWO6
ID:

mp-19420
DOI:

10.17188/1194431

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

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.980 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
Sr2MgWO6
Band Gap
3.436 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

Electronic Structure

Topological data for ICSD ID 151703 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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:

0 eV
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 73 0 0
0 0 0 0 73 0
-1 1 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
5.4 -0.6 -1.8 -0.0 0.0 0.1
-0.6 5.4 -1.8 0.0 -0.0 -0.1
-1.8 -1.8 5.8 0.0 0.0 0.0
-0.0 0.0 0.0 13.7 -0.0 -0.0
0.0 -0.0 0.0 -0.0 13.7 0.0
0.1 -0.1 0.0 -0.0 0.0 14.5
Shear Modulus GV
72 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeAlO3 (mp-4096) 0.1745 0.032 3
Ti3PdO (mp-760414) 0.2076 0.000 3
KMnF3 (mp-555359) 0.2078 0.000 3
EuTiO3 (mp-1079111) 0.1960 0.000 3
KMnF3 (mp-611990) 0.2065 0.000 3
Sr2NiWO6 (mp-795717) 0.1090 0.000 4
Sr2NiMoO6 (mp-18940) 0.0229 0.000 4
Sr2CoReO6 (mp-31515) 0.1103 0.030 4
Sr2ZrTiO6 (mp-1080028) 0.0981 0.017 4
Sr2ZnMoO6 (mp-1079971) 0.0498 0.011 4
Sr8Mg3Fe(MoO6)4 (mp-744025) 0.2158 0.054 5
Sr10Fe4Co(MoO6)5 (mp-745112) 0.2003 0.016 5
Sr20FeCo9(MoO6)10 (mp-706242) 0.1777 0.000 5
Sr20Fe3Co7(MoO6)10 (mp-744266) 0.2593 0.000 5
Sr20Fe9Co(MoO6)10 (mp-745210) 0.2644 0.000 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: Sr_sv Mg_pv W_pv O
Final Energy/Atom
-6.8854 eV
Corrected Energy
-77.4139 eV
Uncorrected energy = -68.8539 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-4.438 eV/atom x 1.0 atoms) = -4.4380 eV Corrected energy = -77.4139 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 155309
  • 155308
  • 151703
  • 152574
  • 168463
  • 155307
  • 155310
  • 155306
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User remarks:
  • Distrontium magnesium tungstate(VI)

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)