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 OrderingUnknown |
Formation Energy / Atom-0.129 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.155 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.000 | 211.4 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.003 | 211.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.003 | 113.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.011 | 135.8 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.012 | 260.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.013 | 211.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.015 | 211.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.016 | 211.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.018 | 65.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.020 | 113.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.021 | 113.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.021 | 113.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.029 | 65.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.031 | 16.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.037 | 195.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.038 | 195.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.044 | 260.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.049 | 113.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.052 | 195.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.064 | 260.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.064 | 260.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.066 | 243.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.067 | 276.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.068 | 276.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.069 | 178.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.071 | 341.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.072 | 308.9 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.072 | 135.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.078 | 195.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.082 | 341.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.084 | 195.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.086 | 308.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.091 | 308.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.094 | 113.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.095 | 325.2 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.101 | 357.7 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.106 | 113.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.106 | 243.9 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.110 | 135.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.110 | 341.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.112 | 260.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.112 | 325.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.116 | 65.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.125 | 325.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.129 | 65.0 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.132 | 146.3 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.138 | 135.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.143 | 162.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.146 | 65.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.146 | 260.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
63 | 15 | 10 | -6 | -0 | 0 |
15 | 63 | 10 | 6 | 0 | 0 |
10 | 10 | 14 | -0 | -0 | 0 |
-6 | 6 | -0 | 10 | 0 | 0 |
-0 | 0 | -0 | 0 | 10 | -6 |
0 | 0 | 0 | 0 | -6 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.9 | -4.3 | -11 | 13.4 | 0 | 0 |
-4.3 | 19.9 | -11 | -13.4 | 0 | 0 |
-11 | -11 | 87.4 | 0 | 0 | 0 |
13.4 | -13.4 | 0 | 110.4 | 0 | 0 |
0 | 0 | 0 | 0 | 110.4 | 26.7 |
0 | 0 | 0 | 0 | 26.7 | 48.4 |
Shear Modulus GV16 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy3.29 |
Poisson's Ratio0.21 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.663 | 34.070 | 2.590 | 6.434 | |||
pack_evans_james | -3.662 | 34.072 | 0.287 | 3.481 | |||
vinet | -3.663 | 34.049 | 2.638 | 5.326 | |||
tait | -3.663 | 34.046 | 0.290 | 5.623 | |||
birch_euler | -3.663 | 34.066 | 0.325 | 0.491 | |||
pourier_tarantola | -3.664 | 34.041 | 0.050 | 2.533 | |||
birch_lagrange | -3.670 | 34.061 | 0.186 | 6.155 | |||
murnaghan | -3.661 | 34.106 | 0.280 | 3.346 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3Co2SbO6 (mp-19087) | 0.6996 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.6750 | 0.000 | 4 |
Li2VO2F (mp-763175) | 0.6170 | 0.092 | 4 |
Li2VO2F (mp-763174) | 0.6326 | 0.092 | 4 |
Li2VO2F (mp-763844) | 0.6970 | 0.088 | 4 |
Te3As2 (mp-9897) | 0.2184 | 0.011 | 2 |
SbTe (mp-7716) | 0.1324 | 0.010 | 2 |
Bi2Se3 (mp-541837) | 0.0877 | 0.000 | 2 |
BiTe (mp-23224) | 0.1656 | 0.002 | 2 |
BiSe (mp-27902) | 0.2057 | 0.005 | 2 |
GeSb4Te7 (mp-29641) | 0.1433 | 0.003 | 3 |
Sn(SbTe2)2 (mp-27947) | 0.1729 | 0.000 | 3 |
GeTe7As4 (mp-8645) | 0.1782 | 0.012 | 3 |
GeBi4Te7 (mp-29644) | 0.1312 | 0.003 | 3 |
Sb2Te4Pb (mp-31507) | 0.2190 | 0.010 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Sb Te |
Final Energy/Atom-3.6645 eV |
Corrected Energy-18.3225 eV
-18.3225 eV = -18.3225 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)