Final Magnetic Moment6.000 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-2.635 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 |
Band Gap1.899 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 MauguinC2/m [12] |
Hall-C 2y |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 109.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 86.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 86.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 130.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 130.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 130.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 200.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 173.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 304.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 304.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 347.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 260.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 304.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 100.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 304.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 217.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 304.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 86.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 86.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 130.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 304.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 130.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 217.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 43.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 260.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 109.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 173.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 130.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 43.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 304.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 217.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 217.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 304.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 347.8 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 219.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 347.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 130.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 304.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 130.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 100.5 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 86.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 217.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 260.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 43.5 |
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 |
---|---|---|---|
CdGeO3 (mp-2951) | 0.3917 | 0.001 | 3 |
Li2Cr2O7 (mp-770678) | 0.4178 | 0.020 | 3 |
PRhO4 (mp-28870) | 0.4471 | 0.000 | 3 |
VSiO3 (mp-769952) | 0.3777 | 0.019 | 3 |
LiMnO4 (mp-19438) | 0.4339 | 0.151 | 3 |
Li3Mo2(PO4)3 (mp-540309) | 0.1646 | 0.018 | 4 |
Li3Ti2(PO4)3 (mp-757276) | 0.1924 | 0.075 | 4 |
Li2Fe(PO4)2 (mp-540327) | 0.2134 | 0.074 | 4 |
Li3Ni2(PO4)3 (mp-32366) | 0.1440 | 0.145 | 4 |
Li3Fe2(PO4)3 (mp-31779) | 0.1446 | 0.026 | 4 |
CrO2 (mvc-11581) | 0.5688 | 0.166 | 2 |
VO2 (mp-777469) | 0.5527 | 0.038 | 2 |
VO2 (mvc-6918) | 0.5257 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5551 | 0.281 | 2 |
Li6MnV3(PO4)6 (mp-775325) | 0.4626 | 0.030 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.4294 | 0.145 | 5 |
Li3MnV(PO4)3 (mp-775267) | 0.4620 | 0.045 | 5 |
Li6MnV3(PO4)6 (mp-778983) | 0.4413 | 0.027 | 5 |
Li3MnV(PO4)3 (mp-778888) | 0.4678 | 0.044 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6236 | 0.086 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6319 | 0.257 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6120 | 0.114 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6316 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6159 | 0.778 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7051 | 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-7.0446 eV |
Corrected Energy-306.6917 eV
-306.6917 eV = -281.7848 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)