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-1.840 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CrO4 + LiCr3O8 + O2 |
Band Gap1.521 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
CdS (mp-672) | <1 0 1> | <0 0 1> | 220.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 147.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 179.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 185.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 278.7 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 118.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 220.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 294.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.6 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 185.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 170.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 294.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 220.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 153.4 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 236.9 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 170.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 170.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 170.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 278.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 170.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 220.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 278.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 153.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 118.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 118.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 220.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 278.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 153.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 220.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 153.4 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 170.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 220.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 278.7 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 278.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 220.6 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 185.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 170.1 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 220.6 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 220.6 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 179.3 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 153.4 |
Si (mp-149) | <1 1 0> | <1 0 1> | 170.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 73.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 170.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 170.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 294.1 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 220.6 |
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 |
---|---|---|---|
VPO4 (mp-767632) | 0.4157 | 0.005 | 3 |
CdSeO4 (mp-779156) | 0.4052 | 0.001 | 3 |
InPO4 (mp-22569) | 0.4201 | 0.003 | 3 |
Na2Mo2O7 (mp-25774) | 0.3019 | 0.000 | 3 |
In2PO5 (mp-31232) | 0.3899 | 0.000 | 3 |
Li2P2WO8 (mp-763511) | 0.3943 | 0.083 | 4 |
MnBiPO5 (mp-569868) | 0.3864 | 0.000 | 4 |
CaVBiO5 (mvc-9170) | 0.3395 | 0.011 | 4 |
CaMnBiO5 (mvc-9203) | 0.4029 | 0.102 | 4 |
CaCrBiO5 (mvc-9215) | 0.3565 | 0.042 | 4 |
VO2 (mvc-6918) | 0.7133 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6966 | 0.281 | 2 |
Li2MnSO4F3 (mp-770642) | 0.4822 | 0.195 | 5 |
SrZnNi(PO4)2 (mvc-16452) | 0.4841 | 0.012 | 5 |
SrMgCo(PO4)2 (mvc-2989) | 0.4925 | 0.014 | 5 |
SrZnCo(PO4)2 (mvc-2988) | 0.5043 | 0.022 | 5 |
SrMgV(PO4)2 (mvc-2997) | 0.4889 | 0.025 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6649 | 0.080 | 6 |
Ca5DyTi5Fe(SiO5)6 (mp-743624) | 0.6731 | 0.005 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.4941 | 0.008 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6005 | 0.018 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6773 | 0.778 | 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-6.2775 eV |
Corrected Energy-311.9801 eV
-311.9801 eV = -276.2120 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 16.1040 eV (MP Advanced Correction)
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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)