Final Magnetic Moment0.506 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.457 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. |
Density7.59 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.014 | 172.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.034 | 216.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.038 | 194.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.040 | 191.0 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 0.045 | 302.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.046 | 172.9 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.053 | 172.9 |
InSb (mp-20012) | <1 1 1> | <1 1 0> | 0.060 | 302.6 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.060 | 172.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.063 | 216.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.064 | 261.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.064 | 308.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.067 | 275.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.068 | 126.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.074 | 181.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 0.078 | 235.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.082 | 172.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.088 | 145.1 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 0.090 | 235.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.094 | 93.8 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 0.097 | 313.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.106 | 155.6 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.106 | 129.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.109 | 272.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 0.110 | 302.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.119 | 302.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.133 | 217.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.138 | 68.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.138 | 216.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.142 | 311.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.142 | 137.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.149 | 191.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.150 | 217.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 0.151 | 93.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.153 | 217.6 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 0.154 | 302.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.156 | 68.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 0.157 | 194.5 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 0.165 | 52.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.172 | 233.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.176 | 183.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.181 | 194.5 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.182 | 217.6 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.182 | 234.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 0.184 | 281.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 0.189 | 194.5 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.192 | 311.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.194 | 194.5 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.195 | 253.9 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 0.199 | 253.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
334 | 144 | 135 | 0 | 0 | 0 |
144 | 383 | 184 | 0 | 0 | 0 |
135 | 184 | 400 | 0 | 0 | 0 |
0 | 0 | 0 | 121 | 0 | 0 |
0 | 0 | 0 | 0 | 119 | 0 |
0 | 0 | 0 | 0 | 0 | 84 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -1 | -0.8 | 0 | 0 | 0 |
-1 | 3.6 | -1.3 | 0 | 0 | 0 |
-0.8 | -1.3 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | 8.3 | 0 | 0 |
0 | 0 | 0 | 0 | 8.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.9 |
Shear Modulus GV108 GPa |
Bulk Modulus KV227 GPa |
Shear Modulus GR106 GPa |
Bulk Modulus KR224 GPa |
Shear Modulus GVRH107 GPa |
Bulk Modulus KVRH225 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiSn5Rh3 (mp-638141) | 0.6812 | 0.000 | 3 |
Er(Fe2Ge)2 (mp-20480) | 0.6923 | 0.023 | 3 |
Co(PdSe)2 (mp-12464) | 0.6476 | 0.000 | 3 |
Co(TePd)2 (mp-12465) | 0.6223 | 0.000 | 3 |
Fe(PdSe)2 (mp-12466) | 0.6344 | 0.008 | 3 |
Co2Si (mp-628766) | 0.0524 | 0.000 | 2 |
SnRh2 (mp-636334) | 0.2721 | 0.000 | 2 |
AlPd2 (mp-2824) | 0.2692 | 0.000 | 2 |
SnPd2 (mp-1851) | 0.2008 | 0.000 | 2 |
Ni2Ge (mp-17383) | 0.2949 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Si |
Final Energy/Atom-7.0046 eV |
Corrected Energy-84.0546 eV
-84.0546 eV = -84.0546 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)