Final Magnetic Moment0.994 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-2.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Cr5O12 + O2 |
Band Gap0.900 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 192.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 326.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 144.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 295.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 192.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 144.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 189.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 189.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 326.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 240.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 337.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 192.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 189.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 204.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 337.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 196.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 240.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 326.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 337.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 285.8 |
Al (mp-134) | <1 1 0> | <0 1 1> | 189.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 192.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 268.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 89.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 245.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 219.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 285.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 126.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 126.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 126.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 126.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 163.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 315.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 126.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 315.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 189.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 268.3 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 315.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 285.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 101.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 204.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 98.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 144.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 268.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 189.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 295.0 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 204.1 |
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 |
---|---|---|---|
YTcN3 (mp-989640) | 0.5062 | 0.021 | 3 |
YReN3 (mp-989628) | 0.5025 | 0.009 | 3 |
YWN3 (mp-989615) | 0.4943 | 0.000 | 3 |
YMoN3 (mp-989604) | 0.5065 | 0.000 | 3 |
Fe3(PO4)2 (mp-19346) | 0.5088 | 0.581 | 3 |
Na2VPO6 (mp-764095) | 0.3983 | 0.020 | 4 |
LiCrPO4 (mp-772700) | 0.3913 | 0.097 | 4 |
Li2VPO6 (mp-617172) | 0.1355 | 0.014 | 4 |
LiMn4(PO4)3 (mp-32021) | 0.3700 | 0.046 | 4 |
CaMnBiO5 (mvc-9203) | 0.3967 | 0.102 | 4 |
Li4V2Si(PO6)2 (mp-770503) | 0.4507 | 0.109 | 5 |
Na2LiVPO6 (mp-763825) | 0.5181 | 0.094 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.4575 | 0.077 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.4495 | 0.258 | 5 |
Li4V2Si(PO6)2 (mp-778895) | 0.4690 | 0.123 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6551 | 0.086 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6268 | 0.095 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5454 | 0.008 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6317 | 0.725 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6495 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-6.5699 eV |
Corrected Energy-287.7047 eV
-287.7047 eV = -262.7978 eV (uncorrected energy) - 16.8550 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)