Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.980 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 eVThe 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. |
Density6.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2MgWO6 |
Band Gap3.436 eVIn 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. |
Hermann MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
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 GV72 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR126 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.26 |
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 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP 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
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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)