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-0.479 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. |
Density10.37 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.000 | 297.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.000 | 297.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.000 | 297.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.000 | 222.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.005 | 343.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.010 | 297.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.011 | 343.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.017 | 74.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.022 | 74.3 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.024 | 74.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.025 | 60.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.027 | 42.9 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.032 | 303.3 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.034 | 297.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.035 | 242.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.037 | 171.5 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.038 | 242.6 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.041 | 303.3 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.044 | 222.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.045 | 182.0 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.046 | 222.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.063 | 300.2 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.068 | 297.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.071 | 343.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.076 | 171.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.078 | 85.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.079 | 42.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.093 | 182.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.112 | 214.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.116 | 214.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.119 | 343.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 0.124 | 303.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.149 | 343.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.154 | 214.4 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.157 | 214.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.160 | 214.4 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.169 | 222.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.173 | 182.0 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.175 | 222.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.180 | 182.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.184 | 242.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.193 | 85.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.201 | 343.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.214 | 214.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.232 | 303.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.271 | 182.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.277 | 343.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.300 | 242.6 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 1> | 0.314 | 148.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.319 | 121.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
210 | 51 | 51 | 0 | 0 | 0 |
51 | 210 | 51 | 0 | 0 | 0 |
51 | 51 | 210 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1 | -1 | 0 | 0 | 0 |
-1 | 5.3 | -1 | 0 | 0 | 0 |
-1 | -1 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 24.1 | 0 | 0 |
0 | 0 | 0 | 0 | 24.1 | 0 |
0 | 0 | 0 | 0 | 0 | 24.1 |
Shear Modulus GV57 GPa |
Bulk Modulus KV104 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy0.52 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoAsS (mp-16363) | 0.1631 | 0.004 | 3 |
NiAsSe (mp-10846) | 0.1187 | 0.000 | 3 |
SbTePd (mp-10850) | 0.1171 | 0.000 | 3 |
SbIrSe (mp-1095507) | 0.1222 | 0.000 | 3 |
SbPdSe (mp-4368) | 0.1586 | 0.000 | 3 |
Li2VSi3O8 (mp-767616) | 0.6096 | 0.092 | 4 |
Li2Si3NiO8 (mp-767953) | 0.6268 | 0.076 | 4 |
Mg2VWO6 (mvc-5881) | 0.6146 | 0.018 | 4 |
Mg2CrWO6 (mvc-5960) | 0.6063 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.5877 | 0.000 | 4 |
Sb2Au (mp-738) | 0.0440 | 0.000 | 2 |
CoSe2 (mp-22309) | 0.0495 | 0.019 | 2 |
Sb2Pd (mp-1356) | 0.0631 | 0.000 | 2 |
NiSe2 (mp-20901) | 0.0646 | 0.014 | 2 |
NiAs2 (mp-21873) | 0.0578 | 0.018 | 2 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.7411 | 5.876 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.7460 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Pt |
Final Energy/Atom-5.2553 eV |
Corrected Energy-63.0636 eV
-63.0636 eV = -63.0636 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)