Final Magnetic Moment2.000 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-2.214 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density3.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3CrO4 + LiCrO2 |
Band Gap0.498 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 |
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> | 207.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 138.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 145.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 294.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 291.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 138.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 155.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 109.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 225.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 242.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 155.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 311.6 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 244.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 363.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 299.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 294.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 328.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 329.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 224.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 219.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 173.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 155.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 109.8 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 133.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 291.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 138.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 173.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 146.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 88.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 277.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 291.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 294.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 310.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 173.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 133.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 183.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 256.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 163.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 294.3 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 256.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 69.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 88.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 294.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 265.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 221.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 183.0 |
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 |
---|---|---|---|
Li2VO3 (mp-861577) | 0.1329 | 0.024 | 3 |
Li2TiO3 (mp-676365) | 0.2098 | 0.025 | 3 |
Li2FeO3 (mp-849695) | 0.1132 | 0.250 | 3 |
NaNi3O4 (mp-765614) | 0.2437 | 0.270 | 3 |
LiNiO2 (mp-771921) | 0.2446 | 0.036 | 3 |
Li5V2Co3O10 (mp-771433) | 0.1747 | 0.113 | 4 |
Li3Mn2CoO6 (mp-761367) | 0.2321 | 0.047 | 4 |
Li3Ti2CoO6 (mp-769994) | 0.2316 | 0.088 | 4 |
Li5Fe2Co3O10 (mp-769729) | 0.2122 | 0.233 | 4 |
Li5V2Ni3O10 (mp-781051) | 0.1765 | 0.074 | 4 |
Te2Au (mp-1662) | 0.4542 | 0.018 | 2 |
LiTe3 (mp-27466) | 0.4598 | 0.009 | 2 |
RbN (mp-1064529) | 0.4593 | 1.514 | 2 |
Ga2Te3 (mp-1070116) | 0.4309 | 0.334 | 2 |
Te2Au (mp-567525) | 0.4377 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4530 | 0.139 | 5 |
Sb (mp-632286) | 0.4495 | 0.059 | 1 |
Bi (mp-567379) | 0.5863 | 0.059 | 1 |
Bi (mp-23152) | 0.5937 | 0.000 | 1 |
Te (mp-570459) | 0.4441 | 0.044 | 1 |
Te (mp-105) | 0.5873 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv O |
Final Energy/Atom-6.2466 eV |
Corrected Energy-83.0798 eV
Uncorrected energy = -74.9598 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -83.0798 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)