Final Magnetic Moment2.998 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-0.967 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCl2 |
Band Gap0.086 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 0> | <1 0 0> | -0.003 | 321.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | -0.001 | 257.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | -0.001 | 321.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | -0.001 | 321.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 139.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.001 | 321.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.001 | 172.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.001 | 172.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.002 | 204.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.003 | 204.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.005 | 333.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.005 | 172.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.009 | 195.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.010 | 204.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.010 | 86.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.010 | 150.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.013 | 269.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.014 | 290.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.015 | 344.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.016 | 355.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.018 | 75.3 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.018 | 321.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.021 | 321.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.025 | 75.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.027 | 333.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.027 | 75.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.029 | 223.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.030 | 204.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.030 | 321.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.032 | 182.9 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.034 | 75.3 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.035 | 258.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.035 | 96.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.039 | 226.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.041 | 279.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.042 | 204.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.045 | 204.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.045 | 192.9 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.045 | 269.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.046 | 279.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.047 | 269.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.048 | 139.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.049 | 111.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.050 | 129.1 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.051 | 161.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.051 | 204.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.053 | 279.8 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.054 | 111.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.055 | 290.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.055 | 226.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
49 | 23 | -1 | 0 | 0 | 0 |
23 | 49 | -1 | -0 | 0 | 0 |
-1 | -1 | -1 | 0 | 0 | 0 |
0 | -0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.6 | -11.9 | -10.8 | -19.9 | 0 | 0 |
-11.9 | 25.6 | -10.8 | 19.9 | 0 | 0 |
-10.8 | -10.8 | -1401.7 | 0 | 0 | 0 |
-19.9 | 19.9 | 0 | 2842.9 | 0 | 0 |
0 | 0 | 0 | 0 | 2842.9 | -39.8 |
0 | 0 | 0 | 0 | -39.8 | 75 |
Shear Modulus GV8 GPa |
Bulk Modulus KV16 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR-1 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy3.60 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
21.87 | -0.00 | -0.00 |
-0.00 | 21.87 | 0.00 |
-0.00 | 0.00 | 3.20 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.90 | -0.00 | -0.00 |
-0.00 | 23.90 | 0.00 |
-0.00 | 0.00 | 3.66 |
Polycrystalline dielectric constant
εpoly∞
15.65
|
Polycrystalline dielectric constant
εpoly
17.16
|
Refractive Index n3.96 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1328 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1880 | 0.019 | 3 |
HfTeSe4 (mp-989651) | 0.2434 | 0.018 | 3 |
Li2UBr6 (mp-531472) | 0.1327 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.2331 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.6351 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6265 | 0.000 | 4 |
LiV3(OF3)2 (mp-766156) | 0.6482 | 0.082 | 4 |
NaLa6OsI12 (mp-569905) | 0.5264 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6430 | 0.000 | 4 |
Tb2C (mp-692) | 0.0194 | 0.000 | 2 |
NiI2 (mp-27638) | 0.0245 | 0.000 | 2 |
VI2 (mp-1018138) | 0.0440 | 0.000 | 2 |
Ho2C (mp-1640) | 0.0419 | 0.000 | 2 |
Dy2C (mp-12574) | 0.0297 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Cl |
Final Energy/Atom-4.1726 eV |
Corrected Energy-12.5179 eV
-12.5179 eV = -12.5179 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)