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-0.475 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. |
Density4.91 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.000 | 136.8 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.000 | 207.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.001 | 207.4 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.006 | 217.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.006 | 217.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.007 | 217.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.007 | 153.9 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.008 | 307.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.008 | 153.9 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.010 | 88.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.010 | 72.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.016 | 88.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.017 | 217.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.019 | 153.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.022 | 88.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.024 | 217.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.028 | 153.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.033 | 217.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.036 | 266.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.037 | 153.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.037 | 217.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.039 | 153.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.039 | 273.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.044 | 153.9 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.045 | 169.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.045 | 207.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.046 | 222.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.050 | 217.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.054 | 85.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.066 | 153.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.068 | 136.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.070 | 72.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.073 | 207.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.081 | 217.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.085 | 217.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.086 | 217.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.090 | 29.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.096 | 24.2 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.096 | 325.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.102 | 118.5 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.104 | 207.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.106 | 307.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.106 | 153.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.110 | 290.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.113 | 17.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.114 | 96.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.114 | 85.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.137 | 290.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.151 | 266.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.156 | 88.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
462 | 30 | 30 | 0 | 0 | 0 |
30 | 462 | 30 | 0 | 0 | 0 |
30 | 30 | 462 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.1 | -0.1 | 0 | 0 | 0 |
-0.1 | 2.2 | -0.1 | 0 | 0 | 0 |
-0.1 | -0.1 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | 14.8 | 0 | 0 |
0 | 0 | 0 | 0 | 14.8 | 0 |
0 | 0 | 0 | 0 | 0 | 14.8 |
Shear Modulus GV127 GPa |
Bulk Modulus KV174 GPa |
Shear Modulus GR93 GPa |
Bulk Modulus KR174 GPa |
Shear Modulus GVRH110 GPa |
Bulk Modulus KVRH174 GPa |
Elastic Anisotropy1.81 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SiB6 (mp-7700) | 0.0067 | 0.479 | 2 |
HgB6 (mp-1096797) | 0.0067 | 0.406 | 2 |
PrB6 (mp-12762) | 0.0046 | 0.000 | 2 |
LaB6 (mp-2680) | 0.0022 | 0.000 | 2 |
SmB6 (mp-6996) | 0.0044 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 B |
Final Energy/Atom-6.8817 eV |
Corrected Energy-48.1717 eV
-48.1717 eV = -48.1717 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)