Final Magnetic Moment0.024 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-0.980 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.142 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. |
Density5.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoS2 + Fe |
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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 307.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 250.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 135.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 76.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 172.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 172.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.2 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 259.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 259.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 307.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 135.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.6 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 230.5 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 230.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 307.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 250.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 135.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 76.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 307.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 307.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 259.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 167.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 172.7 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 86.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 307.3 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 259.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 307.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 86.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 76.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 230.5 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 250.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 307.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 259.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 167.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 230.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 76.8 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 172.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 307.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 230.5 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 86.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 153.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 307.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 76.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 250.9 |
C (mp-48) | <1 0 0> | <1 0 0> | 250.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2NiS4 (mp-27512) | 0.1943 | 0.060 | 3 |
Cr(MoS2)2 (mp-542188) | 0.1865 | 0.191 | 3 |
V2CrS4 (mp-1078077) | 0.2224 | 0.087 | 3 |
Cr2FeS4 (mp-1078247) | 0.2048 | 0.078 | 3 |
V2FeS4 (mp-561419) | 0.2243 | 0.048 | 3 |
Li6Mn2O5F2 (mp-767468) | 0.6502 | 0.079 | 4 |
Li6Mn5CoO12 (mp-861685) | 0.6298 | 0.053 | 4 |
Li4Ti2Mn3O10 (mp-766150) | 0.5587 | 0.042 | 4 |
Li3TiMn3O8 (mp-765898) | 0.5358 | 0.066 | 4 |
Li6Mn5CoO12 (mp-868326) | 0.6298 | 0.053 | 4 |
V3Se4 (mp-990764) | 0.3284 | 0.000 | 2 |
V3S4 (mp-850014) | 0.1851 | 0.020 | 2 |
V3Se4 (mp-22700) | 0.3279 | 0.000 | 2 |
Ti3Se4 (mp-1077978) | 0.3826 | 0.052 | 2 |
V3S4 (mp-1081) | 0.2074 | 0.020 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Mo_pv S |
Final Energy/Atom-7.2733 eV |
Corrected Energy-214.2680 eV
-214.2680 eV = -203.6526 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
|
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)