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-0.229 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.000 | 232.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.000 | 126.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.001 | 126.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.003 | 253.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.007 | 310.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.007 | 224.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.014 | 179.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.020 | 190.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.025 | 224.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.025 | 190.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.026 | 190.1 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.033 | 232.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.045 | 179.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.050 | 310.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.051 | 77.6 |
WS2 (mp-224) | <1 1 1> | <1 1 0> | 0.055 | 316.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.056 | 224.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.056 | 89.6 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.059 | 316.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.061 | 316.8 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.061 | 316.8 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.061 | 232.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.063 | 190.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.064 | 126.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.077 | 253.4 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.084 | 316.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.085 | 190.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.086 | 190.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.094 | 316.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.106 | 224.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.109 | 126.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.114 | 224.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.116 | 232.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.118 | 310.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.119 | 190.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.121 | 44.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.129 | 313.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.132 | 253.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.145 | 44.8 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.146 | 77.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.149 | 224.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.149 | 313.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.150 | 63.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.153 | 155.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.153 | 253.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.154 | 253.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.159 | 232.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.162 | 190.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.165 | 313.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.165 | 44.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 43 | 43 | 0 | 0 | 0 |
43 | 70 | 43 | 0 | 0 | 0 |
43 | 43 | 70 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27 | -10.3 | -10.3 | 0 | 0 | 0 |
-10.3 | 27 | -10.3 | 0 | 0 | 0 |
-10.3 | -10.3 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 47.1 | 0 | 0 |
0 | 0 | 0 | 0 | 47.1 | 0 |
0 | 0 | 0 | 0 | 0 | 47.1 |
Shear Modulus GV18 GPa |
Bulk Modulus KV52 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH52 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaSbRu (mp-31454) | 0.0000 | 0.000 | 3 |
CdSbAu (mp-16246) | 0.0000 | 0.000 | 3 |
MgSbPt (mp-10184) | 0.0000 | 0.000 | 3 |
TbSbPt (mp-16313) | 0.0000 | 0.000 | 3 |
YNiSb (mp-11520) | 0.0000 | 0.000 | 3 |
K2Se (mp-8426) | 0.0000 | 0.000 | 2 |
PrH2 (mp-24095) | 0.0000 | 0.000 | 2 |
CeO2 (mp-20194) | 0.0000 | 0.000 | 2 |
PrO2 (mp-1302) | 0.0000 | 0.084 | 2 |
Li2S (mp-1153) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Au |
Final Energy/Atom-3.1545 eV |
Corrected Energy-9.4634 eV
-9.4634 eV = -9.4634 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)