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 / Atom0.000 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. |
Density18.85 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 MauguinIm3m [229] |
Hall-I 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.000 | 81.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.003 | 70.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.003 | 228.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.003 | 132.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.003 | 228.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.003 | 132.1 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.005 | 52.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.005 | 43.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.016 | 258.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.023 | 81.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.043 | 152.4 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.049 | 52.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.049 | 43.1 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 0.051 | 273.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.054 | 152.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.057 | 229.9 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.060 | 228.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.061 | 132.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.064 | 335.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.068 | 50.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.073 | 70.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.074 | 57.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.074 | 40.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.085 | 70.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.086 | 273.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.088 | 193.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.103 | 213.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.124 | 201.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.127 | 129.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.142 | 158.0 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.144 | 287.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.155 | 91.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.165 | 70.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.189 | 244.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.191 | 215.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.194 | 71.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.201 | 71.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.202 | 71.1 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.206 | 274.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.215 | 43.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.216 | 132.1 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.220 | 91.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.224 | 123.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.228 | 215.5 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.228 | 91.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.233 | 294.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.233 | 228.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.236 | 229.9 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | 0.248 | 211.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.264 | 215.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
510 | 201 | 201 | 0 | 0 | 0 |
201 | 510 | 201 | 0 | 0 | 0 |
201 | 201 | 510 | 0 | 0 | 0 |
0 | 0 | 0 | 143 | 0 | 0 |
0 | 0 | 0 | 0 | 143 | 0 |
0 | 0 | 0 | 0 | 0 | 143 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 2.5 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Shear Modulus GV147 GPa |
Bulk Modulus KV304 GPa |
Shear Modulus GR147 GPa |
Bulk Modulus KR304 GPa |
Shear Modulus GVRH147 GPa |
Bulk Modulus KVRH304 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.29 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -12.960 | 16.230 | 16.873 | 5.683 | |||
pack_evans_james | -12.960 | 16.231 | 1.870 | 3.231 | |||
vinet | -12.962 | 16.222 | 17.141 | 4.932 | |||
tait | -12.961 | 16.220 | 1.892 | 5.361 | |||
birch_euler | -12.960 | 16.229 | 2.114 | 0.236 | |||
pourier_tarantola | -12.964 | 16.219 | 0.323 | 2.278 | |||
birch_lagrange | -12.980 | 16.227 | 1.195 | 5.953 | |||
murnaghan | -12.957 | 16.246 | 1.828 | 3.110 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCo2Sn (mp-21467) | 0.0000 | 0.000 | 3 |
Cd2AgAu (mp-31170) | 0.0000 | 0.000 | 3 |
MnNi2Ge (mp-22029) | 0.0000 | 0.020 | 3 |
TiAlCo2 (mp-5407) | 0.0000 | 0.000 | 3 |
MnAlNi2 (mp-4922) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Fe3Si (mp-2199) | 0.0000 | 0.000 | 2 |
Ni3Sb (mp-10260) | 0.0000 | 0.044 | 2 |
Li3Au (mp-11247) | 0.0000 | 0.000 | 2 |
Li3Pd (mp-11489) | 0.0000 | 0.001 | 2 |
Cu3Sb (mp-2002) | 0.0000 | 0.181 | 2 |
Tl (mp-39) | 0.0000 | 0.000 | 1 |
Zr (mp-41) | 0.0000 | 0.075 | 1 |
Tm (mp-10661) | 0.0000 | 0.140 | 1 |
Ho (mp-7236) | 0.0000 | 0.145 | 1 |
Hf (mp-100) | 0.0000 | 0.179 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: W_pv |
Final Energy/Atom-12.9581 eV |
Corrected Energy-12.9581 eV
Uncorrected energy = -12.9581 eV
Corrected energy = -12.9581 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)