Final Magnetic Moment0.000 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-1.771 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density2.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrCl3 + LiCl + Cr |
Band Gap0.509 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/c [15] |
Hall-C 2yc |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 235.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 235.2 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 236.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 163.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 236.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 288.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 228.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 294.0 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 294.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 163.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 314.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 314.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 103.0 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 163.3 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 294.7 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 236.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 294.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 228.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 314.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 228.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 192.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 288.8 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 235.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 294.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 152.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 103.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 314.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 288.8 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 294.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 314.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 314.8 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 235.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 236.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 228.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 294.0 |
SiC (mp-11714) | <1 1 1> | <1 0 -1> | 157.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 -1> | 294.7 |
Si (mp-149) | <1 0 0> | <1 0 -1> | 236.1 |
Si (mp-149) | <1 1 0> | <0 1 0> | 294.0 |
Au (mp-81) | <1 1 1> | <1 0 -1> | 236.1 |
C (mp-48) | <1 0 0> | <1 0 -1> | 78.7 |
C (mp-48) | <1 1 0> | <1 0 -1> | 236.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 228.6 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 294.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 314.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 294.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 228.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 314.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 294.0 |
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 |
---|---|---|---|
Mn2CoO4 (mp-767836) | 0.2985 | 0.252 | 3 |
Mn23FeO32 (mp-762043) | 0.2867 | 0.014 | 3 |
MgMn2O4 (mvc-10048) | 0.2900 | 0.040 | 3 |
Fe2CuO4 (mp-33546) | 0.3007 | 0.121 | 3 |
Ga2CuO4 (mp-34783) | 0.3039 | 0.056 | 3 |
LiCuSbO4 (mp-775311) | 0.3085 | 0.110 | 4 |
Li3Mn3(OF)4 (mp-766159) | 0.3059 | 0.048 | 4 |
LiCuSbO4 (mp-850358) | 0.3228 | 0.041 | 4 |
Li2Mn3SbO8 (mp-763186) | 0.3268 | 0.000 | 4 |
Li2Mn3FeO8 (mp-777396) | 0.3257 | 0.002 | 4 |
Mn3O4 (mp-715513) | 0.4725 | 0.000 | 2 |
Mn3O4 (mp-566607) | 0.4662 | 0.000 | 2 |
Mn3O4 (mp-18759) | 0.4628 | 0.000 | 2 |
Fe3O4 (mp-567124) | 0.4704 | 0.017 | 2 |
Fe3O4 (mp-31770) | 0.4763 | 0.017 | 2 |
Li4Ti2Mn3Cr3O16 (mp-770152) | 0.3494 | 0.039 | 5 |
Li4Mn3V3(SbO8)2 (mp-776978) | 0.3645 | 0.030 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.3686 | 0.055 | 5 |
Li4Mn3V3(SnO8)2 (mp-778280) | 0.3687 | 0.427 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.3777 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cr_pv Cl |
Final Energy/Atom-4.4189 eV |
Corrected Energy-66.7761 eV
Uncorrected energy = -61.8641 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Corrected energy = -66.7761 eV
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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)