material

Sr2MgWO6

ID:

mp-18848

DOI:

10.17188/1193553


Tags: Distrontium magnesium tungstate - HT High pressure experimental phase

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
FM
Formation Energy / Atom
-2.987 eV

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

Energy Above Hull / Atom
0.009 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
6.15 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Sr2MgWO6
Band Gap
3.314 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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]
TePb (mp-19717) <1 1 0> <1 1 0> 0.006 182.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 64.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.016 91.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.017 64.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.024 322.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.024 64.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.029 111.7
BN (mp-984) <1 0 1> <1 1 0> 0.031 182.3
Ni (mp-23) <1 0 0> <1 0 0> 0.034 322.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.040 64.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.041 91.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.041 111.7
C (mp-48) <1 0 1> <1 0 0> 0.049 257.9
C (mp-66) <1 0 0> <1 0 0> 0.050 64.5
InP (mp-20351) <1 0 0> <1 0 0> 0.054 322.3
Au (mp-81) <1 1 0> <1 1 0> 0.068 273.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.077 128.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.083 322.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.085 322.3
Al (mp-134) <1 0 0> <1 0 0> 0.091 64.5
Al (mp-134) <1 1 0> <1 1 0> 0.093 91.2
Al (mp-134) <1 1 1> <1 1 1> 0.093 111.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.105 257.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.119 322.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.122 193.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.124 273.5
Cu (mp-30) <1 0 0> <1 0 0> 0.127 64.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.129 64.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.134 91.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.140 322.3
AlN (mp-661) <1 0 1> <1 0 0> 0.144 193.4
Ag (mp-124) <1 1 0> <1 1 0> 0.151 273.5
BN (mp-984) <1 0 0> <1 0 0> 0.162 193.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.166 182.3
CdS (mp-672) <1 1 1> <1 0 0> 0.187 257.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.191 322.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.201 91.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.225 64.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.248 257.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.254 322.3
CdS (mp-672) <1 0 0> <1 0 0> 0.298 322.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.299 128.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.316 182.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.326 64.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.329 128.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.331 91.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.351 91.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.354 182.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.371 193.4
GaN (mp-804) <1 0 0> <1 0 0> 0.387 257.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
230 77 77 0 0 0
77 230 77 0 0 0
77 77 230 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.3 -1.3 0 0 0
-1.3 5.2 -1.3 0 0 0
-1.3 -1.3 5.2 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 11.7
Shear Modulus GV
82 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaBiO3 (mp-545783) 0.0617 0.024 3
Fe(NF2)3 (mp-1079464) 0.1105 1.183 3
CsInF3 (mp-998322) 0.1215 0.000 3
HPbI3 (mp-1004524) 0.1158 0.662 3
BaBiO3 (mp-23438) 0.1158 0.024 3
Sr2NiWO6 (mp-19400) 0.0061 0.010 4
Sr2CoWO6 (mp-561559) 0.0260 0.015 4
TbMn2BiO6 (mp-558507) 0.0250 0.742 4
Sr2NiMoO6 (mp-25053) 0.0057 0.010 4
MgPb2WO6 (mp-25173) 0.0223 0.011 4
Ca3Sb2 (mp-1013546) 0.1764 0.379 2
Ba3Sb2 (mp-1013582) 0.1764 0.415 2
Fe4N (mp-535) 0.1764 0.018 2
Ca3Bi2 (mp-1013735) 0.1764 0.366 2
Sr3Sb2 (mp-1013583) 0.1764 0.379 2
Sr7CaMn4(FeO6)4 (mp-1099713) 0.1055 0.028 5
Ca7MgFeCo7O24 (mp-1076139) 0.0923 0.185 5
Ca7MgMn7FeO24 (mp-1076214) 0.1034 0.166 5
Sr7CaFe4(CoO6)4 (mp-1076747) 0.0934 0.035 5
K5Na3Nb7WO24 (mp-1099622) 0.0934 0.018 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7278 0.036 6
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: O Mg_pv Sr_sv W_pv
Final Energy/Atom
-6.8859 eV
Corrected Energy
-77.4237 eV
-77.4237 eV = -68.8590 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 152575
  • 152576
Submitted by
User remarks:
  • Distrontium magnesium tungstate - HT
  • High pressure experimental phase

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)