Final Magnetic Moment2.999 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-1.919 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCr3O8 |
Band Gap0.663 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 71.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 297.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 326.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 140.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 178.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 106.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 161.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 320.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 59.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 213.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 249.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 285.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 59.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 35.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 218.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 297.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 59.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 249.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 94.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 178.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 106.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 187.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 140.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 47.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 249.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 297.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 106.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 234.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 144.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 178.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 142.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 320.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 281.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 178.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 320.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 327.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 142.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 285.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 142.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 297.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 249.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 140.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 249.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 327.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 234.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 249.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 273.1 |
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 |
---|---|---|---|
CrCoO4 (mp-561606) | 0.3008 | 0.000 | 3 |
LiCr3O8 (mp-699330) | 0.2158 | 0.000 | 3 |
CrCoO4 (mp-18788) | 0.2941 | 0.000 | 3 |
Cr3InO8 (mp-569317) | 0.2489 | 0.104 | 3 |
MnCrO4 (mp-769937) | 0.2917 | 0.059 | 3 |
LiFe2(PO4)3 (mp-699352) | 0.1681 | 0.375 | 4 |
LiNi2(PO4)3 (mp-32397) | 0.2682 | 0.238 | 4 |
LiCr2(PO4)3 (mp-31677) | 0.2870 | 0.065 | 4 |
LiCr2(PO4)3 (mp-697765) | 0.1765 | 0.065 | 4 |
LiMn2(PO4)3 (mp-697768) | 0.2492 | 0.163 | 4 |
CrO2 (mvc-11581) | 0.4330 | 0.351 | 2 |
VO2 (mp-777469) | 0.3883 | 0.038 | 2 |
Cr5O12 (mp-19575) | 0.6071 | 0.142 | 2 |
VO2 (mvc-6918) | 0.3823 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.4331 | 0.387 | 2 |
Li6MnV3(PO4)6 (mp-775325) | 0.5058 | 0.030 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.4981 | 0.145 | 5 |
LiMgCr3(SO4)6 (mp-769554) | 0.5003 | 0.229 | 5 |
LiCrPO4F (mp-770575) | 0.4801 | 0.069 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.4961 | 0.319 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5377 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5886 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6193 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6784 | 0.041 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6306 | 0.001 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv O |
Final Energy/Atom-6.8184 eV |
Corrected Energy-186.6272 eV
Uncorrected energy = -163.6412 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 6.0 atoms) = -11.9940 eV
Corrected energy = -186.6272 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)