Final Magnetic Moment25.559 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-0.404 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density5.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2Se3 + 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 264.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 198.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 330.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 235.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 198.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 198.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 235.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 201.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 264.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 235.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 235.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 235.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 264.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 264.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 268.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 67.1 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 201.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 330.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 201.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 272.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 272.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 132.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 66.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 144.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 235.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 198.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 272.9 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 272.9 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 268.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 264.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 264.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 181.9 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 198.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 235.0 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 264.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 330.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 240.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 313.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 264.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 264.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 235.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 264.6 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 264.6 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 201.4 |
Si (mp-149) | <1 1 1> | <1 0 0> | 198.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 330.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 268.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 330.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 330.8 |
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 |
---|---|---|---|
Nb2CrSe4 (mp-7443) | 0.6076 | 0.149 | 3 |
Li3(FeO3)2 (mp-782697) | 0.6106 | 0.091 | 3 |
Li4MnF6 (mp-850929) | 0.6024 | 0.036 | 3 |
Li3Mn4O8 (mp-1003769) | 0.5975 | 0.064 | 3 |
Co(MoS2)2 (mp-7923) | 0.5922 | 0.136 | 3 |
Li6Mn5Ni3O16 (mp-763980) | 0.6281 | 0.080 | 4 |
Li6Co3Ni5O16 (mp-763964) | 0.6449 | 0.070 | 4 |
Li3TiMn3O8 (mp-765898) | 0.6676 | 0.066 | 4 |
Li3CoNi3O8 (mp-764661) | 0.6127 | 0.149 | 4 |
Li4Co5SnO12 (mp-771202) | 0.6554 | 0.073 | 4 |
Ni9S10 (mp-767469) | 0.5933 | 0.089 | 2 |
Fe3Se4 (mp-569176) | 0.6190 | 0.141 | 2 |
Cr5S6 (mp-849073) | 0.2482 | 0.320 | 2 |
Ni17S18 (mp-28105) | 0.5689 | 0.091 | 2 |
Cr5S6 (mp-1311) | 0.2659 | 0.320 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.6683 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Se |
Final Energy/Atom-6.7732 eV |
Corrected Energy-101.5976 eV
-101.5976 eV = -101.5976 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)