Final Magnetic Moment0.001 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-0.842 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. |
Density5.71 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.003 | 151.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.004 | 87.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.007 | 123.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.023 | 123.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.023 | 87.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.031 | 123.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.031 | 87.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.035 | 87.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.035 | 87.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.041 | 261.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.043 | 123.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.043 | 87.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.060 | 87.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.061 | 246.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.063 | 246.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.064 | 174.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.068 | 151.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.075 | 123.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.076 | 87.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.089 | 151.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.094 | 246.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.160 | 174.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.164 | 246.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.225 | 261.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.253 | 246.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.267 | 261.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.271 | 246.7 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.292 | 261.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.352 | 261.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.377 | 246.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.384 | 246.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.440 | 123.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.441 | 151.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.455 | 123.4 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.456 | 151.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.484 | 261.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.514 | 123.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.537 | 261.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.607 | 174.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
237 | 122 | 122 | 0 | 0 | 0 |
122 | 237 | 122 | 0 | 0 | 0 |
122 | 122 | 237 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 6.5 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6.5 | 0 | 0 | 0 |
0 | 0 | 0 | 18.4 | 0 | 0 |
0 | 0 | 0 | 0 | 18.4 | 0 |
0 | 0 | 0 | 0 | 0 | 18.4 |
Shear Modulus GV56 GPa |
Bulk Modulus KV160 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR160 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH160 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCoO3 (mp-765806) | 0.3570 | 0.062 | 3 |
MnSnO3 (mp-691106) | 0.3479 | 0.022 | 3 |
MnFeO3 (mp-691168) | 0.2500 | 0.012 | 3 |
Cu3TeO6 (mp-21861) | 0.3310 | 0.011 | 3 |
MnZnO3 (mp-770583) | 0.3624 | 0.006 | 3 |
CaLa2BiO6 (mvc-15176) | 0.3657 | 0.078 | 4 |
Li3Fe(SbO3)4 (mp-772701) | 0.3694 | 0.055 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.3477 | 0.064 | 4 |
Mg2TaWO6 (mvc-5863) | 0.3655 | 0.100 | 4 |
Mn2FeWO6 (mp-1078277) | 0.3637 | 0.115 | 4 |
Te2Ir (mp-569322) | 0.3908 | 0.012 | 2 |
Mn2O3 (mp-565203) | 0.2379 | 0.000 | 2 |
Mn2O3 (mp-542877) | 0.1228 | 0.007 | 2 |
Te2Ir (mp-1551) | 0.4114 | 0.006 | 2 |
Mn2O3 (mp-562091) | 0.1550 | 0.007 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.3659 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4183 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.3815 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.5536 | 0.031 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5606 | 0.181 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv O |
Final Energy/Atom-5.0290 eV |
Corrected Energy-217.6497 eV
Uncorrected energy = -201.1617 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -217.6497 eV
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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)