Final Magnetic Moment0.002 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-0.285 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. |
Density6.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.023 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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SubclassificationES†
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Crossing TypeLine
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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] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.001 | 145.5 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.001 | 58.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.003 | 126.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.003 | 58.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.004 | 126.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.005 | 279.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.007 | 174.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.010 | 174.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.016 | 55.9 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.018 | 100.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.023 | 94.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.025 | 135.7 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 1> | 0.026 | 271.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.029 | 174.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.031 | 47.5 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.033 | 174.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.051 | 324.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.054 | 145.5 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.061 | 251.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 0.065 | 126.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.067 | 253.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.071 | 77.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.077 | 142.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.084 | 126.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.084 | 47.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.086 | 268.5 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.086 | 268.5 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.086 | 58.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.087 | 63.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.096 | 110.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.098 | 89.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.109 | 142.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.132 | 126.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.134 | 174.1 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 0> | 0.135 | 253.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.137 | 302.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.139 | 290.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.141 | 302.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.145 | 190.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.148 | 55.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.154 | 100.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.156 | 324.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.160 | 201.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.160 | 22.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.162 | 89.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.167 | 47.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.170 | 142.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.172 | 58.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.174 | 110.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.174 | 223.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
141 | 91 | 91 | 0 | 0 | 0 |
91 | 141 | 91 | 0 | 0 | 0 |
91 | 91 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 71 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.2 | -5.5 | -5.5 | 0 | 0 | 0 |
-5.5 | 14.2 | -5.5 | 0 | 0 | 0 |
-5.5 | -5.5 | 14.2 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Shear Modulus GV53 GPa |
Bulk Modulus KV108 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR108 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH108 GPa |
Elastic Anisotropy1.39 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2AgRh (mp-972530) | 0.0000 | 0.028 | 3 |
Na2TiAu (mp-631554) | 0.0000 | 0.825 | 3 |
KFeTc2 (mp-631396) | 0.0000 | 1.417 | 3 |
Sc2OsPt (mp-862364) | 0.0000 | 0.000 | 3 |
PmSbAu2 (mp-862953) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
K3W (mp-973446) | 0.0000 | 1.504 | 2 |
LaHg (mp-734) | 0.0000 | 0.000 | 2 |
BaZn (mp-902) | 0.0000 | 0.002 | 2 |
InRh (mp-899) | 0.0000 | 0.000 | 2 |
BeCo (mp-2773) | 0.0000 | 0.000 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Zn |
Final Energy/Atom-5.1882 eV |
Corrected Energy-10.3763 eV
-10.3763 eV = -10.3763 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)