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 / Atom-0.373 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. |
Density8.07 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.000 | 229.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.000 | 187.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.000 | 305.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.001 | 44.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.001 | 76.4 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.004 | 76.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.004 | 62.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.004 | 44.1 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.007 | 229.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.007 | 187.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.008 | 308.8 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.009 | 76.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.009 | 62.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.010 | 44.1 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.011 | 229.2 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.011 | 187.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.012 | 76.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.012 | 220.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.014 | 220.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.017 | 76.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.017 | 305.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.022 | 176.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.034 | 352.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.043 | 220.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.044 | 249.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.045 | 187.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.047 | 220.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.057 | 187.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.060 | 308.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.061 | 308.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.062 | 308.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.067 | 124.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.082 | 176.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.087 | 352.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.087 | 352.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.097 | 220.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.116 | 187.1 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.117 | 187.1 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.126 | 62.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.131 | 187.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.131 | 352.9 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.134 | 311.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.136 | 88.2 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.146 | 311.9 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.147 | 229.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.157 | 264.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.158 | 352.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.162 | 220.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.167 | 220.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.170 | 187.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
134 | 54 | 54 | 0 | 0 | 0 |
54 | 134 | 54 | 0 | 0 | 0 |
54 | 54 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.7 | -2.8 | -2.8 | 0 | 0 | 0 |
-2.8 | 9.7 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 9.7 | 0 | 0 | 0 |
0 | 0 | 0 | 37.5 | 0 | 0 |
0 | 0 | 0 | 0 | 37.5 | 0 |
0 | 0 | 0 | 0 | 0 | 37.5 |
Shear Modulus GV32 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR81 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH81 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BiTePd (mp-29011) | 0.1166 | 0.000 | 3 |
NiAsSe (mp-10846) | 0.1209 | 0.000 | 3 |
NiSbSe (mp-10847) | 0.1277 | 0.000 | 3 |
BiTePt (mp-29638) | 0.1258 | 0.000 | 3 |
SbIrSe (mp-1095507) | 0.1185 | 0.000 | 3 |
Li2VSi3O8 (mp-767616) | 0.5956 | 0.092 | 4 |
Li3Ni(SbO3)4 (mp-849457) | 0.6026 | 0.065 | 4 |
Mg2VWO6 (mvc-5881) | 0.5834 | 0.023 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5814 | 0.672 | 4 |
InNi2SbO6 (mp-1078367) | 0.5720 | 0.000 | 4 |
Sb2Pt (mp-562) | 0.1171 | 0.000 | 2 |
CoSe2 (mp-22309) | 0.1025 | 0.016 | 2 |
Sb2Pd (mp-1356) | 0.1021 | 0.000 | 2 |
Te2Ru (mp-1848) | 0.1033 | 0.006 | 2 |
Te2Os (mp-2142) | 0.1065 | 0.000 | 2 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.7461 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.7402 | 0.088 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.7110 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Te Pd |
Final Energy/Atom-4.5236 eV |
Corrected Energy-54.2830 eV
-54.2830 eV = -54.2830 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)