Final Magnetic Moment0.013 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 / Atom0.098 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density1.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs |
Band Gap0.000 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WS2 (mp-224) | <1 0 0> | <0 0 1> | -0.063 | 317.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | -0.054 | 264.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | -0.040 | 132.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | -0.019 | 317.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | -0.007 | 291.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | -0.006 | 291.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | -0.006 | 291.1 |
Au (mp-81) | <1 1 0> | <0 0 1> | -0.002 | 370.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | -0.001 | 344.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.000 | 344.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.000 | 132.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.000 | 344.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.000 | 52.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.000 | 105.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.000 | 137.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.001 | 132.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.001 | 291.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.001 | 132.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.001 | 238.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.002 | 238.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.003 | 370.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.005 | 137.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.005 | 132.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.006 | 132.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.007 | 344.0 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.009 | 137.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.009 | 291.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.010 | 238.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.011 | 26.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.011 | 344.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.011 | 211.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.011 | 211.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.013 | 52.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.014 | 211.7 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 0.014 | 211.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.015 | 132.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.016 | 344.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.016 | 211.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.016 | 99.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.017 | 344.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.017 | 132.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.018 | 264.6 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.019 | 298.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.019 | 238.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.020 | 317.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.020 | 317.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.023 | 185.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.023 | 291.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.024 | 132.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.026 | 211.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
5 | -1 | 1 | 0 | 0 | 0 |
-1 | 5 | 1 | 0 | 0 | 0 |
1 | 1 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | -2 | 0 | 0 |
0 | 0 | 0 | 0 | -2 | 0 |
0 | 0 | 0 | 0 | 0 | -1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
231 | 33.9 | -48.9 | 0 | 0 | 0 |
33.9 | 231 | -48.9 | 0 | 0 | 0 |
-48.9 | -48.9 | 263.6 | 0 | 0 | 0 |
0 | 0 | 0 | -410.1 | 0 | 0 |
0 | 0 | 0 | 0 | -410.1 | 0 |
0 | 0 | 0 | 0 | 0 | -1364.8 |
Shear Modulus GV-0 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR-4 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH-2 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy-4.64 |
Poisson's Ratio1.82 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeAs (mp-1018785) | 0.6402 | 0.684 | 3 |
LiMg2Al (mp-1015814) | 0.4408 | 0.331 | 3 |
TbPd2 (mp-1061979) | 0.5181 | 0.291 | 2 |
ErPd2 (mp-1062078) | 0.5087 | 0.297 | 2 |
HoPd2 (mp-1062597) | 0.5135 | 0.296 | 2 |
ThCo2 (mp-1062984) | 0.5272 | 0.385 | 2 |
DyPd2 (mp-1063239) | 0.5233 | 0.293 | 2 |
Rb (mp-639736) | 0.0954 | 0.070 | 1 |
K (mp-604325) | 0.0893 | 0.074 | 1 |
Zr (mp-1056376) | 0.6205 | 0.362 | 1 |
U (mp-1076920) | 0.5855 | 0.385 | 1 |
Fe (mp-1096950) | 0.6177 | 0.476 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv |
Final Energy/Atom-0.7978 eV |
Corrected Energy-1.5955 eV
-1.5955 eV = -1.5955 eV (uncorrected energy)
|
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)