Final Magnetic Moment1.920 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-1.373 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3S4 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.013 | 169.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 0.021 | 259.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 0.021 | 333.7 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 0.021 | 259.5 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 0.028 | 185.4 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 0.037 | 185.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.040 | 304.7 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.043 | 285.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 -1> | 0.048 | 185.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.060 | 200.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.063 | 171.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.072 | 271.1 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 0.077 | 148.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 0.078 | 259.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.090 | 54.2 |
WSe2 (mp-1821) | <1 1 0> | <1 0 -1> | 0.090 | 259.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.091 | 84.7 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 0.100 | 148.3 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.101 | 228.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.111 | 323.8 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 0.123 | 185.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.125 | 211.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.132 | 361.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.134 | 133.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.135 | 211.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.141 | 171.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.145 | 342.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.151 | 338.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.158 | 139.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.159 | 209.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.161 | 57.1 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.163 | 267.5 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 -1> | 0.173 | 259.5 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.173 | 338.9 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | 0.175 | 278.2 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.176 | 127.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 0.179 | 259.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.186 | 325.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.202 | 95.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.204 | 200.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 -1> | 0.207 | 185.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.220 | 162.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 0.227 | 296.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.236 | 211.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.240 | 169.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 -1> | 0.242 | 185.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.245 | 190.4 |
C (mp-48) | <1 1 1> | <1 1 1> | 0.249 | 172.2 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.251 | 95.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 0.253 | 259.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
171 | 53 | 66 | 0 | 17 | 0 |
53 | 208 | 45 | 0 | 13 | 0 |
66 | 45 | 189 | 0 | 13 | 0 |
0 | 0 | 0 | 62 | 0 | 9 |
17 | 13 | 13 | 0 | 84 | 0 |
0 | 0 | 0 | 9 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.3 | -2.1 | 0 | -0.9 | 0 |
-1.3 | 5.3 | -0.8 | 0 | -0.4 | 0 |
-2.1 | -0.8 | 6.2 | 0 | -0.4 | 0 |
0 | 0 | 0 | 16.4 | 0 | -1.8 |
-0.9 | -0.4 | -0.4 | 0 | 12.2 | 0 |
0 | 0 | 0 | -1.8 | 0 | 13.2 |
Shear Modulus GV72 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR69 GPa |
Bulk Modulus KR97 GPa |
Shear Modulus GVRH70 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V2FeSe4 (mp-1025182) | 0.1838 | 0.071 | 3 |
Cr2NiS4 (mp-27512) | 0.1226 | 0.052 | 3 |
V2CrS4 (mp-1078077) | 0.1229 | 0.087 | 3 |
Cr2FeS4 (mp-1078247) | 0.1596 | 0.076 | 3 |
V2FeS4 (mp-561419) | 0.1850 | 0.048 | 3 |
Li6Mn2O5F2 (mp-767601) | 0.7285 | 0.180 | 4 |
Li6Mn5CoO12 (mp-861685) | 0.7044 | 0.053 | 4 |
Li4Ti2Mn3O10 (mp-766150) | 0.6558 | 0.042 | 4 |
Li3TiMn3O8 (mp-765898) | 0.6095 | 0.066 | 4 |
Li6Mn5CoO12 (mp-868326) | 0.7044 | 0.053 | 4 |
V3Se4 (mp-990764) | 0.1787 | 0.000 | 2 |
V3S4 (mp-850014) | 0.1148 | 0.020 | 2 |
V3Se4 (mp-22700) | 0.1803 | 0.000 | 2 |
Ti3Se4 (mp-1077978) | 0.3627 | 0.053 | 2 |
Fe3Se4 (mp-2780) | 0.3696 | 0.141 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv S |
Final Energy/Atom-7.2497 eV |
Corrected Energy-53.4015 eV
-53.4015 eV = -50.7476 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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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)