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 OrderingUnknown |
Formation Energy / Atom-0.228 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. |
Density8.47 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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 198.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.000 | 171.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.000 | 140.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.000 | 124.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.007 | 171.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.007 | 140.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.015 | 124.0 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.028 | 171.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.028 | 140.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.030 | 198.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.040 | 124.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.048 | 300.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.050 | 223.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.065 | 35.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.067 | 280.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.069 | 24.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.099 | 223.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.100 | 171.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.101 | 70.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 0.109 | 280.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.110 | 280.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.124 | 280.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.124 | 105.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.131 | 173.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.161 | 300.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.167 | 322.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.169 | 173.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.184 | 272.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.192 | 223.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.196 | 280.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.208 | 272.7 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.208 | 300.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.213 | 70.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.222 | 280.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.231 | 124.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.232 | 171.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.242 | 124.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.244 | 315.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.247 | 214.7 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.251 | 300.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.252 | 171.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.254 | 214.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.254 | 223.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.261 | 223.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.262 | 245.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.289 | 140.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.291 | 105.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.296 | 140.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.309 | 223.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.342 | 272.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
435 | 120 | 120 | 0 | 0 | 0 |
120 | 435 | 120 | 0 | 0 | 0 |
120 | 120 | 435 | 0 | 0 | 0 |
0 | 0 | 0 | 102 | 0 | 0 |
0 | 0 | 0 | 0 | 102 | 0 |
0 | 0 | 0 | 0 | 0 | 102 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.6 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 2.6 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.6 | 0 | 0 | 0 |
0 | 0 | 0 | 9.8 | 0 | 0 |
0 | 0 | 0 | 0 | 9.8 | 0 |
0 | 0 | 0 | 0 | 0 | 9.8 |
Shear Modulus GV124 GPa |
Bulk Modulus KV225 GPa |
Shear Modulus GR119 GPa |
Bulk Modulus KR225 GPa |
Shear Modulus GVRH121 GPa |
Bulk Modulus KVRH225 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3Rh (mp-1545) | 0.0000 | 0.000 | 2 |
Ta3Sn (mp-30871) | 0.0000 | 0.000 | 2 |
V3As (mp-292) | 0.0000 | 0.000 | 2 |
Ti3Sb (mp-1412) | 0.0000 | 0.000 | 2 |
SnMo3 (mp-30788) | 0.0000 | 0.066 | 2 |
Rb (mp-974620) | 0.0000 | 0.014 | 1 |
Cs (mp-949029) | 0.0000 | 0.011 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Cr (mp-17) | 0.0000 | 0.069 | 1 |
W (mp-11334) | 0.0000 | 0.090 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Al Mo_pv |
Final Energy/Atom-9.3119 eV |
Corrected Energy-74.4951 eV
-74.4951 eV = -74.4951 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)