Final Magnetic Moment0.041 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-0.276 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density6.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3Se4 |
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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.013 | 176.4 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.016 | 227.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 0.019 | 151.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.032 | 136.6 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.036 | 191.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 0.038 | 176.4 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.040 | 227.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 -1> | 0.044 | 222.5 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 0.044 | 191.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 0.047 | 264.8 |
Ge (mp-32) | <1 1 1> | <0 1 1> | 0.051 | 232.3 |
Au (mp-81) | <1 1 0> | <1 1 -1> | 0.054 | 74.2 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 0.059 | 191.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.062 | 113.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.072 | 113.8 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 0.077 | 232.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 0.080 | 227.0 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.086 | 135.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 0.087 | 340.4 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 0.089 | 74.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.092 | 136.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.092 | 341.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 -1> | 0.096 | 296.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.099 | 176.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.101 | 203.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.101 | 135.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 0.101 | 232.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.104 | 176.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.104 | 113.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.105 | 67.7 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 0.107 | 191.4 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 0.107 | 148.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.113 | 203.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 -1> | 0.115 | 340.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 0.115 | 255.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 -1> | 0.118 | 148.3 |
GaTe (mp-542812) | <1 0 1> | <1 1 -1> | 0.124 | 296.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.127 | 175.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.132 | 270.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 0.136 | 222.5 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 0.138 | 75.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.138 | 319.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 0.140 | 173.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 0.142 | 232.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.147 | 341.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 -1> | 0.148 | 113.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.148 | 250.4 |
LaF3 (mp-905) | <0 0 1> | <1 0 -1> | 0.150 | 227.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 0.154 | 189.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 0.155 | 75.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
115 | 69 | 65 | 0 | 3 | 0 |
69 | 156 | 70 | 0 | 6 | 0 |
65 | 70 | 148 | 0 | -1 | 0 |
0 | 0 | 0 | 35 | 0 | 5 |
3 | 6 | -1 | 0 | 39 | 0 |
0 | 0 | 0 | 5 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.4 | -4.1 | -3.9 | 0 | -0.6 | 0 |
-4.1 | 9.5 | -2.7 | 0 | -1.2 | 0 |
-3.9 | -2.7 | 9.8 | 0 | 1 | 0 |
0 | 0 | 0 | 29.5 | 0 | -5.2 |
-0.6 | -1.2 | 1 | 0 | 25.7 | 0 |
0 | 0 | 0 | -5.2 | 0 | 35.3 |
Shear Modulus GV35 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2CoTe4 (mp-1025239) | 0.2018 | 0.045 | 3 |
Co2NiSe4 (mp-1025190) | 0.2902 | 0.009 | 3 |
Cr2FeTe4 (mp-1025380) | 0.3020 | 0.082 | 3 |
Co(NiSe2)2 (mp-1025318) | 0.3135 | 0.031 | 3 |
Co(RhSe2)2 (mp-1078249) | 0.2028 | 0.053 | 3 |
NaZrCuTe3 (mp-505173) | 0.7470 | 0.000 | 4 |
Co27Se32 (mp-684829) | 0.5160 | 0.055 | 2 |
Co17Se20 (mp-685129) | 0.5518 | 0.059 | 2 |
Co3Se4 (mp-11800) | 0.2340 | 0.018 | 2 |
Te4Rh3 (mp-1025159) | 0.1606 | 0.000 | 2 |
Co3Se4 (mp-569023) | 0.2537 | 0.018 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Se |
Final Energy/Atom-4.7505 eV |
Corrected Energy-33.2534 eV
-33.2534 eV = -33.2534 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)