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 / Atom0.040 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density6.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInSb + In |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 162.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 231.6 |
C (mp-48) | <1 0 1> | <1 1 0> | 165.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 350.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 162.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 297.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 257.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 117.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 132.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 162.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 202.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 99.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 162.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 187.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 283.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 283.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 210.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 283.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 350.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 264.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 283.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 280.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 132.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 162.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 210.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 66.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 140.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 187.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 99.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 210.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 210.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 117.0 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 231.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 297.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 121.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 350.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 283.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 234.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 231.6 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 121.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 117.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 163.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 121.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 162.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
35 | 38 | 38 | 0 | 0 | 0 |
38 | 35 | 38 | 0 | 0 | 0 |
38 | 38 | 35 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-205 | 107 | 107 | 0 | 0 | 0 |
107 | -205 | 107 | 0 | 0 | 0 |
107 | 107 | -205 | 0 | 0 | 0 |
0 | 0 | 0 | 340.1 | 0 | 0 |
0 | 0 | 0 | 0 | 340.1 | 0 |
0 | 0 | 0 | 0 | 0 | 340.1 |
Shear Modulus GV1 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR-22 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH-10 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy-5.26 |
Poisson's Ratio0.65 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Co3Mo (mp-1008279) | 0.0000 | 0.044 | 2 |
TiOs3 (mp-980203) | 0.0000 | 0.222 | 2 |
HoGa3 (mp-2688) | 0.0000 | 0.000 | 2 |
DyPt3 (mp-2465) | 0.0000 | 0.000 | 2 |
PaRh3 (mp-30825) | 0.0000 | 0.000 | 2 |
Sr (mp-76) | 0.0000 | 0.006 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Ni (mp-1056486) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Sb |
Final Energy/Atom-3.0558 eV |
Corrected Energy-12.4152 eV
Uncorrected energy = -12.2232 eV
Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV
Corrected energy = -12.4152 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)