Final Magnetic Moment0.002 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-0.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density6.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc3TlC + C + Tl |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.000 | 158.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.004 | 187.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.008 | 158.1 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.015 | 306.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.020 | 259.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.024 | 306.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.034 | 269.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.043 | 89.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.048 | 69.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.049 | 69.2 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.049 | 158.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.056 | 69.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.056 | 155.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.060 | 207.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.076 | 155.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.088 | 69.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.090 | 207.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.092 | 29.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.099 | 259.3 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.116 | 263.9 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.142 | 266.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.145 | 187.7 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 0.147 | 269.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.155 | 148.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.171 | 177.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.172 | 118.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.180 | 247.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.182 | 247.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.182 | 207.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.190 | 155.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.194 | 29.6 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.196 | 158.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.202 | 276.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.204 | 276.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.204 | 269.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.207 | 69.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.207 | 158.1 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.212 | 237.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.214 | 118.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.216 | 276.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.217 | 187.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.218 | 168.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.222 | 128.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.224 | 247.0 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.235 | 276.6 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.236 | 52.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.237 | 155.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.243 | 306.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.244 | 51.9 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.246 | 89.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
177 | 55 | 24 | 0 | 0 | 0 |
55 | 177 | 24 | 0 | 0 | 0 |
24 | 24 | 160 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -1.8 | -0.7 | 0 | 0 | 0 |
-1.8 | 6.3 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 6.5 | 0 | 0 | 0 |
0 | 0 | 0 | 28.2 | 0 | 0 |
0 | 0 | 0 | 0 | 28.2 | 0 |
0 | 0 | 0 | 0 | 0 | 16.3 |
Shear Modulus GV54 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH80 GPa |
Elastic Anisotropy0.53 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti2InC (mp-20315) | 0.0540 | 0.000 | 3 |
V2InC (mp-20983) | 0.0876 | 0.011 | 3 |
Nb2InC (mp-19835) | 0.1007 | 0.000 | 3 |
Sc2InC (mp-20175) | 0.0459 | 0.014 | 3 |
Ti2InN (mp-1025517) | 0.0227 | 0.000 | 3 |
Co3H (mp-1025425) | 0.2820 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Tl_d C |
Final Energy/Atom-6.5704 eV |
Corrected Energy-52.5632 eV
-52.5632 eV = -52.5632 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)