Final Magnetic Moment3.000 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-0.885 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCl2 |
Band Gap0.002 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 MauguinP3m1 [164] |
Hall-P 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] |
---|---|---|---|---|
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.000 | 172.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.001 | 319.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.001 | 204.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.002 | 172.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.002 | 172.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.002 | 79.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.003 | 204.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.004 | 319.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.004 | 226.8 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.005 | 59.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.005 | 319.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.005 | 119.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.005 | 239.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.006 | 204.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 0.006 | 181.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.007 | 158.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.007 | 150.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.008 | 172.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 0.009 | 259.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 1> | 0.009 | 217.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.009 | 86.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.011 | 269.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.011 | 138.3 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 1> | 0.011 | 294.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.011 | 138.3 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.013 | 138.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.013 | 219.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 0.013 | 204.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.014 | 69.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 0.015 | 217.2 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 0.016 | 136.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.016 | 299.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.017 | 69.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 0.018 | 249.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.018 | 69.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.018 | 75.4 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.018 | 319.3 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 0.018 | 289.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.019 | 199.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.019 | 276.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 1> | 0.019 | 253.4 |
InSb (mp-20012) | <1 1 0> | <1 1 1> | 0.019 | 253.4 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.019 | 242.0 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 0.020 | 311.1 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 0.020 | 259.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.020 | 75.4 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.021 | 319.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.021 | 75.4 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 0.022 | 253.4 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 0.023 | 249.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
49 | 23 | 0 | -1 | -0 | 0 |
23 | 49 | 0 | 1 | 0 | 0 |
0 | 0 | 6 | 0 | 0 | 0 |
-1 | 1 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | -1 |
0 | 0 | 0 | 0 | -1 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
31.8 | -17.9 | -0.9 | 245.4 | 0 | 0 |
-17.9 | 31.8 | -0.9 | -245.4 | 0 | 0 |
-0.9 | -0.9 | 174.4 | 0 | 0 | 0 |
245.4 | -245.4 | 0 | 10280.1 | 0 | 0 |
0 | 0 | 0 | 0 | 10280.1 | 490.8 |
0 | 0 | 0 | 0 | 490.8 | 99.3 |
Shear Modulus GV8 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy166.38 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiSmAlF6 (mp-8315) | 0.5352 | 0.248 | 4 |
NaLa6OsI12 (mp-569905) | 0.4050 | 0.000 | 4 |
LiCaCoF6 (mp-555529) | 0.6348 | 0.041 | 4 |
SrLiNiF6 (mp-559663) | 0.6276 | 0.000 | 4 |
SrLa6OsI12 (mp-567419) | 0.5194 | 0.000 | 4 |
FeS2 (mvc-13558) | 0.2031 | 0.248 | 2 |
CrSe2 (mvc-13180) | 0.1910 | 0.031 | 2 |
CrSe2 (mvc-11653) | 0.1896 | 0.024 | 2 |
Ti2C (mp-10721) | 0.2023 | 0.000 | 2 |
CrS2 (mvc-14769) | 0.1700 | 0.020 | 2 |
CaPbI4 (mp-753670) | 0.1973 | 0.000 | 3 |
CaPbI4 (mp-754540) | 0.2087 | 0.001 | 3 |
Li2UBr6 (mp-675438) | 0.2191 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.2581 | 0.000 | 3 |
HfTeSe4 (mp-989651) | 0.2099 | 0.012 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points256 |
U Values-- |
PseudopotentialsVASP PAW: Co Cl |
Final Energy/Atom-4.0909 eV |
Corrected Energy-12.2728 eV
-12.2728 eV = -12.2728 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)