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 OrderingAFM |
Formation Energy / Atom-2.105 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCr(CO3)2 + Li3AsO4 + LiAsO3 + Cr2O3 |
Band Gap2.961 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 MauguinP21/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 256.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 334.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 143.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 300.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.7 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 232.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 128.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 232.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 234.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 143.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 232.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 300.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 300.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 350.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 334.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 170.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 167.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 175.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 283.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 128.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 232.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 320.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 232.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 300.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 234.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 165.2 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 232.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 350.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 306.3 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 320.2 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 232.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 218.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 267.5 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 128.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 300.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 283.6 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 256.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 218.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 267.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 192.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 100.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 283.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 113.4 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 234.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 283.6 |
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 |
---|---|---|---|
Li3Fe(BO2)5 (mp-761304) | 0.5843 | 0.132 | 4 |
Li3V(BO2)5 (mp-770344) | 0.4575 | 0.111 | 4 |
Li3Mn(BO2)5 (mp-771291) | 0.5734 | 0.198 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.6271 | 0.002 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.5367 | 0.092 | 4 |
Li2VAsCO7 (mp-772603) | 0.1406 | 0.038 | 5 |
Li2CoPCO7 (mp-25482) | 0.2892 | 0.050 | 5 |
Li2CrPCO7 (mp-25504) | 0.2673 | 0.016 | 5 |
Li2VPCO7 (mp-25639) | 0.2979 | 0.029 | 5 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.6313 | 0.054 | 6 |
Li6MnNiP2(CO7)2 (mp-767293) | 0.6224 | 0.046 | 6 |
Li6FeNiP2(CO7)2 (mp-767289) | 0.6278 | 0.041 | 6 |
Li6MnVP2(CO7)2 (mp-767281) | 0.6373 | 0.095 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5418 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv As C O |
Final Energy/Atom-6.6940 eV |
Corrected Energy-349.0265 eV
-349.0265 eV = -321.3104 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.0520 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)