Final Magnetic Moment0.007 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 / Atom2.763 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom2.763 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. |
Density3.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
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 |
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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.000 | 168.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.005 | 153.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.006 | 40.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.007 | 86.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.008 | 146.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.009 | 70.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.010 | 48.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.013 | 38.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.016 | 21.7 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 0 0> | 0.016 | 156.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.016 | 197.6 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.018 | 135.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 0.028 | 254.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.029 | 75.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.031 | 112.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.031 | 175.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.034 | 5.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.037 | 65.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.039 | 159.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.039 | 62.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.040 | 35.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.041 | 195.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.042 | 65.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.047 | 39.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.053 | 28.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.058 | 38.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.059 | 48.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.059 | 38.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 0.065 | 260.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.068 | 228.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.074 | 125.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.077 | 31.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.082 | 62.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.083 | 47.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.090 | 138.0 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.092 | 119.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.093 | 65.9 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | 0.093 | 164.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.100 | 47.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 0.101 | 247.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.101 | 106.4 |
CaCO3 (mp-3953) | <1 1 1> | <1 1 1> | 0.103 | 152.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.105 | 153.7 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 1> | 0.105 | 86.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.105 | 119.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.106 | 173.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.113 | 112.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.120 | 141.1 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.124 | 93.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.126 | 56.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
374 | 309 | 309 | 0 | 0 | 0 |
309 | 374 | 309 | 0 | 0 | 0 |
309 | 309 | 374 | 0 | 0 | 0 |
0 | 0 | 0 | 398 | 0 | 0 |
0 | 0 | 0 | 0 | 398 | 0 |
0 | 0 | 0 | 0 | 0 | 398 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.6 | -4.8 | -4.8 | 0.0 | -0.0 | -0.0 |
-4.8 | 10.6 | -4.8 | -0.0 | 0.0 | -0.0 |
-4.8 | -4.8 | 10.6 | -0.0 | -0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 2.5 | -0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | -0.0 | 2.5 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 2.5 |
Shear Modulus GV252 GPa |
Bulk Modulus KV331 GPa |
Shear Modulus GR72 GPa |
Bulk Modulus KR331 GPa |
Shear Modulus GVRH162 GPa |
Bulk Modulus KVRH331 GPa |
Elastic Anisotropy12.47 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-6.4642 eV |
Corrected Energy-6.4642 eV
Uncorrected energy = -6.4642 eV
Corrected energy = -6.4642 eV
|
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)