Final Magnetic Moment0.003 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-2.483 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.151 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrP2O7 + CrPO4 + Cr(PO3)3 |
Band Gap2.924 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 109.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 201.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 201.3 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 -1> | 145.6 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 206.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 -1 -1> | 145.6 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 219.4 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 109.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 145.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.3 |
Ag (mp-124) | <1 1 0> | <1 -1 -1> | 145.6 |
Mg (mp-153) | <1 0 0> | <1 -1 0> | 219.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 200.1 |
LaF3 (mp-905) | <1 0 1> | <0 1 -1> | 208.4 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 100.0 |
MgO (mp-1265) | <1 0 0> | <1 -1 -1> | 145.6 |
C (mp-66) | <1 1 0> | <1 -1 0> | 109.7 |
PbSe (mp-2201) | <1 1 0> | <1 -1 0> | 109.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 200.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 -1 1> | 151.3 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 206.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 200.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 -1 -1> | 145.6 |
Au (mp-81) | <1 1 0> | <1 -1 -1> | 145.6 |
CdSe (mp-2691) | <1 1 0> | <1 -1 0> | 109.7 |
C (mp-48) | <1 0 1> | <0 0 1> | 100.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 200.1 |
SiC (mp-8062) | <1 1 0> | <1 -1 0> | 109.7 |
TiO2 (mp-390) | <0 0 1> | <1 -1 -1> | 145.6 |
ZnTe (mp-2176) | <1 1 0> | <1 -1 0> | 109.7 |
ZnO (mp-2133) | <1 1 0> | <0 1 -1> | 208.4 |
GaSb (mp-1156) | <1 1 0> | <1 -1 0> | 109.7 |
Cu (mp-30) | <1 1 0> | <1 -1 0> | 109.7 |
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 |
---|---|---|---|
Ni4P7O24 (mp-504245) | 0.2364 | 0.049 | 3 |
Fe4P7O24 (mp-504312) | 0.2715 | 0.173 | 3 |
V4P7O24 (mp-540336) | 0.2643 | 0.092 | 3 |
Mo4P7O24 (mp-32099) | 0.2906 | 0.000 | 3 |
Cr4P7O24 (mp-585323) | 0.1815 | 0.080 | 3 |
LiFe4P7O24 (mp-697800) | 0.1855 | 0.030 | 4 |
LiNi4P7O24 (mp-705375) | 0.2810 | 0.128 | 4 |
LiV4P7O24 (mp-705367) | 0.1499 | 0.110 | 4 |
LiMo4P7O24 (mp-705113) | 0.2585 | 0.000 | 4 |
KV4P7O24 (mp-566982) | 0.1677 | 0.000 | 4 |
Cr19O48 (mp-850874) | 0.6974 | 0.167 | 2 |
LiVP2HO7 (mp-767683) | 0.4985 | 0.043 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.5300 | 0.007 | 5 |
LiVFe(P2O7)2 (mp-767272) | 0.5264 | 0.001 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.5028 | 0.104 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4876 | 0.130 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.7060 | 0.193 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4850 | 0.257 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6865 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6391 | 0.331 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7022 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7011 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6834 | 0.068 | 7 |
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-7.2682 eV |
Corrected Energy-573.1248 eV
-573.1248 eV = -523.3109 eV (uncorrected energy) - 33.7099 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)