Final Magnetic Moment0.313 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-2.387 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.239 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Cr2P2O7 |
Band Gap1.914 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | 139.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 227.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 276.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 276.9 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 1> | 185.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 276.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 139.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 276.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 276.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 276.9 |
Mg (mp-153) | <0 0 1> | <1 -1 1> | 185.0 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 139.5 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 139.5 |
Au (mp-81) | <1 0 0> | <0 1 0> | 227.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 276.9 |
WS2 (mp-224) | <0 0 1> | <1 -1 1> | 185.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 276.9 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 227.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 276.9 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 189.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 184.6 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 139.5 |
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 |
---|---|---|---|
Mn4Si4O13 (mp-767874) | 0.6528 | 0.073 | 3 |
Cu4Mo5O17 (mp-650741) | 0.6996 | 0.033 | 3 |
Cu4(PO4)3 (mp-26742) | 0.6508 | 0.028 | 3 |
Li4Mo5O17 (mp-562247) | 0.6823 | 0.020 | 3 |
Mn2P3O10 (mp-31981) | 0.6963 | 0.030 | 3 |
Li2FeP2O7 (mp-540231) | 0.5159 | 0.230 | 4 |
Li14Cr9(P2O7)8 (mp-762949) | 0.4986 | 0.046 | 4 |
Li14Cu9(P2O7)8 (mp-762439) | 0.4953 | 0.047 | 4 |
Li6Fe5(P2O7)4 (mp-705431) | 0.4890 | 0.278 | 4 |
Li6Co5(P2O7)4 (mp-705429) | 0.5133 | 0.042 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.7248 | 0.087 | 5 |
Na3LiMg4(Si2O5)6 (mp-695366) | 0.6983 | 0.710 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.7035 | 0.046 | 5 |
LiFeP2HO7 (mp-850985) | 0.6963 | 0.061 | 5 |
Li2SbP(OF3)2 (mp-776357) | 0.7165 | 0.088 | 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-6.8943 eV |
Corrected Energy-707.5197 eV
-707.5197 eV = -648.0615 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 20.1300 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)