Final Magnetic Moment0.420 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-0.271 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density7.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3Se4 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.006 | 66.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.007 | 66.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.009 | 132.3 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.013 | 66.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.016 | 22.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.016 | 154.3 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.032 | 295.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 -1> | 0.039 | 184.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.040 | 154.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.042 | 154.3 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.042 | 67.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.045 | 211.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 0.046 | 318.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.049 | 176.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.051 | 154.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.054 | 198.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.057 | 286.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 0.058 | 305.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.061 | 154.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 0.065 | 258.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.066 | 352.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.081 | 286.6 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 0.082 | 73.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.085 | 154.3 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 0.086 | 73.7 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 0.086 | 154.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 0.091 | 254.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.096 | 154.3 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 0.097 | 36.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 0.101 | 110.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 0.104 | 225.5 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 0.104 | 154.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.108 | 154.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.111 | 154.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.112 | 254.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 0.112 | 305.6 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.117 | 281.9 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.118 | 242.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.121 | 168.9 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.122 | 126.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 0.133 | 221.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 0.135 | 229.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.137 | 110.2 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 0.142 | 281.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 -1> | 0.145 | 258.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.145 | 88.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.148 | 242.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.148 | 110.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 0.149 | 258.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.150 | 220.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
133 | 82 | 66 | 0 | 3 | 0 |
82 | 172 | 60 | 0 | 21 | 0 |
66 | 60 | 147 | 0 | 9 | 0 |
0 | 0 | 0 | 51 | 0 | 1 |
3 | 21 | 9 | 0 | 55 | 0 |
0 | 0 | 0 | 1 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.4 | -4.8 | -3.7 | 0 | 1.7 | 0 |
-4.8 | 8.9 | -1.3 | 0 | -3 | 0 |
-3.7 | -1.3 | 9.1 | 0 | -0.8 | 0 |
0 | 0 | 0 | 19.8 | 0 | -0.4 |
1.7 | -3 | -0.8 | 0 | 19.2 | 0 |
0 | 0 | 0 | -0.4 | 0 | 24.9 |
Shear Modulus GV45 GPa |
Bulk Modulus KV96 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR93 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH95 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co2NiSe4 (mp-1025190) | 0.1123 | 0.009 | 3 |
Cr(RhSe2)2 (mp-1077996) | 0.2050 | 0.043 | 3 |
Fe(RhSe2)2 (mp-1078162) | 0.1525 | 0.045 | 3 |
Ni(RhSe2)2 (mp-4852) | 0.1799 | 0.042 | 3 |
Co(RhSe2)2 (mp-1078249) | 0.1873 | 0.053 | 3 |
NaZrCuTe3 (mp-505173) | 0.7349 | 0.000 | 4 |
AgBi2S3Cl (mp-558368) | 0.6994 | 0.008 | 4 |
Ni3Se4 (mp-573) | 0.2340 | 0.032 | 2 |
Co27Se32 (mp-684829) | 0.4363 | 0.055 | 2 |
Co17Se20 (mp-685129) | 0.4644 | 0.059 | 2 |
Te4Rh3 (mp-1025159) | 0.2363 | 0.000 | 2 |
Co3Se4 (mp-569023) | 0.0253 | 0.017 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Se |
Final Energy/Atom-5.3152 eV |
Corrected Energy-37.2066 eV
-37.2066 eV = -37.2066 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)