Final Magnetic Moment2.165 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-0.427 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density5.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrSe2 |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 202.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 142.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 101.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 142.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 202.1 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 175.0 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 142.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 175.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 175.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 142.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 101.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 175.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 175.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 142.9 |
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 |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1855 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.2055 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.1013 | 0.000 | 3 |
CaPbI4 (mp-753670) | 0.1950 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.2069 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.6765 | 0.176 | 4 |
SrLa6OsI12 (mp-567419) | 0.5707 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.4652 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6701 | 0.000 | 4 |
LiCaNiF6 (mp-608204) | 0.6705 | 0.015 | 4 |
CrSe2 (mvc-11653) | 0.0299 | 0.025 | 2 |
CrS2 (mvc-14769) | 0.0890 | 0.201 | 2 |
PbI2 (mp-567246) | 0.1127 | 0.001 | 2 |
PbI2 (mp-569595) | 0.1059 | 0.002 | 2 |
CdI2 (mp-627401) | 0.1124 | 0.009 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Se |
Final Energy/Atom-5.9755 eV |
Corrected Energy-71.7061 eV
-71.7061 eV = -71.7061 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)