Final Magnetic Moment0.335 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.101 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density6.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5Te8 + Cr |
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 MauguinP31c [163] |
Hall-P 3 2c |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.002 | 164.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.002 | 288.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.002 | 288.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.005 | 288.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.005 | 164.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.008 | 164.8 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.018 | 329.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.029 | 123.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.029 | 164.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.029 | 123.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.034 | 288.4 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 0.037 | 152.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.039 | 288.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.059 | 123.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.062 | 164.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.089 | 123.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.101 | 254.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.102 | 123.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.112 | 288.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.114 | 164.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.115 | 164.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.125 | 288.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.128 | 288.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.129 | 206.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.131 | 146.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.135 | 146.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 0.138 | 146.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.139 | 146.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.141 | 146.9 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.151 | 288.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.152 | 254.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.159 | 247.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.174 | 206.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.175 | 282.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.176 | 123.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.194 | 164.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.200 | 288.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.201 | 329.6 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 0.211 | 146.9 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.236 | 254.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.239 | 329.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.256 | 123.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.256 | 84.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 0.288 | 282.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.306 | 146.9 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.314 | 146.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.317 | 123.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.321 | 329.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.352 | 123.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.353 | 206.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
80 | 26 | 27 | 0 | 4 | 0 |
26 | 80 | 27 | 0 | -4 | 0 |
27 | 27 | 56 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | -4 |
4 | -4 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | -4 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.8 | -3.3 | -6.1 | 0 | -2.5 | 0 |
-3.3 | 15.8 | -6.1 | 0 | 2.5 | 0 |
-6.1 | -6.1 | 23.8 | 0 | 0 | 0 |
0 | 0 | 0 | 32.7 | 0 | 4.9 |
-2.5 | 2.5 | 0 | 0 | 32.7 | 0 |
0 | 0 | 0 | 4.9 | 0 | 38.1 |
Shear Modulus GV27 GPa |
Bulk Modulus KV42 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR41 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti3FeS6 (mp-16335) | 0.3736 | 0.109 | 3 |
Ti3NiS6 (mp-13994) | 0.4086 | 0.000 | 3 |
LaYbS3 (mp-21106) | 0.6523 | 0.219 | 3 |
V3NiS6 (mp-676058) | 0.6141 | 0.020 | 3 |
Ti3NiS6 (mp-13993) | 0.4072 | 0.000 | 3 |
Cr2S3 (mp-555569) | 0.1374 | 0.329 | 2 |
Cr2S3 (mp-849083) | 0.2691 | 0.261 | 2 |
Cr2Te3 (mp-685012) | 0.0313 | 0.013 | 2 |
Cr2S3 (mp-849081) | 0.4027 | 0.273 | 2 |
Cr2Se3 (mp-2832) | 0.4617 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Te |
Final Energy/Atom-5.9441 eV |
Corrected Energy-123.9463 eV
Uncorrected energy = -118.8823 eV
Composition-based energy adjustment (-0.422 eV/atom x 12.0 atoms) = -5.0640 eV
Corrected energy = -123.9463 eV
|
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)