Final Magnetic Moment8.001 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-2.610 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + Cr2P2O7 |
Band Gap2.791 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 MauguinP2/c [13] |
Hall-P 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 292.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 109.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 329.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 292.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 146.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 146.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 183.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 256.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 275.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 292.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 256.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 183.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 329.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 146.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 255.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 292.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 73.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 134.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 109.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 109.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 255.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 134.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 134.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 292.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 109.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 292.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 73.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 329.4 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 275.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 109.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 256.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 256.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 329.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 329.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 183.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 73.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 183.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 256.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 109.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 292.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 219.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 292.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 183.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 256.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 292.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 329.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 146.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 292.8 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 297.0 |
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 |
---|---|---|---|
Cu4(PO4)3 (mp-26742) | 0.6744 | 0.028 | 3 |
FeSiO3 (mp-650392) | 0.6521 | 0.821 | 3 |
MnSiO3 (mp-565815) | 0.6359 | 0.007 | 3 |
MnSiO3 (mp-19528) | 0.6952 | 0.007 | 3 |
Mn2P3O10 (mp-31981) | 0.6882 | 0.030 | 3 |
Li3Co2P5O16 (mp-585240) | 0.4108 | 0.081 | 4 |
Li3Cu2P5O16 (mp-25871) | 0.2128 | 0.032 | 4 |
Li3Fe2P5O16 (mp-31885) | 0.3295 | 0.141 | 4 |
Li3Mn2P5O16 (mp-31986) | 0.2848 | 0.019 | 4 |
Li3V2P5O16 (mp-32508) | 0.4178 | 0.035 | 4 |
LiMnV(P2O7)2 (mp-764615) | 0.6822 | 0.189 | 5 |
Li3MnV(PO4)3 (mp-779876) | 0.6677 | 0.219 | 5 |
Li2MnV(P2O7)2 (mp-778770) | 0.6671 | 0.172 | 5 |
Li3MnV(PO4)3 (mp-779367) | 0.6445 | 0.145 | 5 |
Li2MnV(P2O7)2 (mp-774358) | 0.6803 | 0.130 | 5 |
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-7.0720 eV |
Corrected Energy-397.7259 eV
Uncorrected energy = -367.7459 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -397.7259 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)