Final Magnetic Moment0.004 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-0.380 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density6.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2Se3 + SnSe |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|---|
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 0.000 | 91.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.015 | 342.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.024 | 228.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.045 | 285.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.065 | 342.8 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.070 | 106.9 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.093 | 106.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.119 | 285.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 -1> | 0.159 | 157.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 0.159 | 275.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.164 | 213.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.180 | 342.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.186 | 245.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 0.196 | 275.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.196 | 285.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 0.221 | 275.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.233 | 285.7 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 0.241 | 183.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 0.249 | 275.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.263 | 342.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 0.264 | 275.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.274 | 245.1 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.280 | 245.1 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.289 | 166.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.290 | 285.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 0.311 | 91.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 -1> | 0.317 | 157.2 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 0.326 | 245.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 0.335 | 245.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.351 | 342.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.357 | 245.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.364 | 245.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.410 | 245.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.423 | 245.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.423 | 285.7 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 0.439 | 183.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.455 | 228.6 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 0.455 | 275.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.469 | 285.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.470 | 245.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 0.484 | 127.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.486 | 81.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.498 | 245.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 0.558 | 91.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.564 | 213.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.570 | 342.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.577 | 285.7 |
PbSe (mp-2201) | <1 1 1> | <1 0 -1> | 0.578 | 275.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.636 | 285.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 0.641 | 183.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | 6 | 7 | 0 | 15 | 0 |
6 | 113 | 11 | 0 | -2 | 0 |
7 | 11 | 67 | 0 | -8 | 0 |
0 | 0 | 0 | 13 | 0 | 1 |
15 | -2 | -8 | 0 | 21 | 0 |
0 | 0 | 0 | 1 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.1 | -0.9 | -4 | 0 | -16.6 | 0 |
-0.9 | 9 | -1.2 | 0 | 0.9 | 0 |
-4 | -1.2 | 16.5 | 0 | 9.1 | 0 |
0 | 0 | 0 | 79.1 | 0 | -17 |
-16.6 | 0.9 | 9.1 | 0 | 64 | 0 |
0 | 0 | 0 | -17 | 0 | 157.6 |
Shear Modulus GV23 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy3.51 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y6N2O5 (mp-780722) | 0.3145 | 0.086 | 3 |
Ge5(Te4As)2 (mp-675637) | 0.3489 | 0.062 | 3 |
Li5MnO5 (mp-770101) | 0.4298 | 0.063 | 3 |
Sc6N2O5 (mp-755813) | 0.3620 | 0.000 | 3 |
Li6Fe7O15 (mp-762600) | 0.3214 | 0.535 | 3 |
Li3Co2OF5 (mp-849429) | 0.3584 | 0.100 | 4 |
Li8Bi2PdO10 (mp-560555) | 0.4093 | 0.000 | 4 |
Li3Ni2OF5 (mp-859785) | 0.3777 | 0.096 | 4 |
Li3Mn2OF5 (mp-767181) | 0.3400 | 0.099 | 4 |
Ti10O13 (mp-753593) | 0.4309 | 0.028 | 2 |
Fe13O15 (mp-767312) | 0.3602 | 0.077 | 2 |
Ti11O14 (mp-759754) | 0.3665 | 0.047 | 2 |
Nb16N13 (mp-32913) | 0.3140 | 0.102 | 2 |
Nb4N5 (mp-7927) | 0.4726 | 0.028 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Bi Se |
Final Energy/Atom-4.0943 eV |
Corrected Energy-53.2260 eV
-53.2260 eV = -53.2260 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)