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-0.489 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. |
Density7.10 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*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.000 | 152.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.001 | 204.9 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.002 | 215.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.007 | 262.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.009 | 204.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.009 | 152.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.010 | 87.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.011 | 135.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.018 | 215.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.019 | 117.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.021 | 152.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.024 | 87.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.026 | 262.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.026 | 87.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.027 | 215.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.029 | 338.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.031 | 152.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.034 | 87.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.039 | 304.2 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.046 | 87.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.049 | 71.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.058 | 215.1 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.061 | 270.4 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.067 | 215.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.068 | 152.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.073 | 310.7 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.079 | 87.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.081 | 204.9 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.083 | 262.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.087 | 95.6 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.088 | 204.9 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.091 | 239.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.092 | 95.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.095 | 219.7 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.098 | 304.2 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.100 | 167.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.105 | 117.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.111 | 95.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.117 | 135.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.121 | 29.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.128 | 71.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.128 | 23.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.129 | 67.6 |
TeO2 (mp-2125) | <1 0 1> | <1 1 1> | 0.135 | 234.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.141 | 152.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.149 | 321.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.149 | 16.9 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.153 | 310.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.168 | 215.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.169 | 219.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
507 | 41 | 41 | 0 | 0 | 0 |
41 | 507 | 41 | 0 | 0 | 0 |
41 | 41 | 507 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 2 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV139 GPa |
Bulk Modulus KV197 GPa |
Shear Modulus GR105 GPa |
Bulk Modulus KR197 GPa |
Shear Modulus GVRH122 GPa |
Bulk Modulus KVRH197 GPa |
Elastic Anisotropy1.62 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NpB6 (mp-1025156) | 0.0082 | 0.055 | 2 |
HfB6 (mp-1004377) | 0.0067 | 0.536 | 2 |
ZrB6 (mp-1001788) | 0.0062 | 0.402 | 2 |
LuB6 (mp-12660) | 0.0190 | 0.103 | 2 |
CeB6 (mp-21343) | 0.0212 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th B |
Final Energy/Atom-7.2730 eV |
Corrected Energy-50.9113 eV
-50.9113 eV = -50.9113 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)