Final Magnetic Moment0.058 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-2.408 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.155 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + LiCoPO4 |
Band Gap3.108 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 164.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 164.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 221.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 295.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.5 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 186.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 136.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 136.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 136.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 295.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 228.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 221.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 295.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 147.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 186.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 221.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 295.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 164.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 164.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 221.6 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 186.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 295.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 147.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 164.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 164.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 164.9 |
Au (mp-81) | <1 0 0> | <0 1 0> | 228.9 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 147.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 186.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 295.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 295.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 295.5 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 147.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 221.6 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 228.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 114.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 136.2 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 73.9 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 295.5 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 186.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 164.9 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 295.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 221.6 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 221.6 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 295.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 147.8 |
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 |
---|---|---|---|
Na2V2O5 (mp-780306) | 0.5365 | 0.141 | 3 |
Mg3(AsO4)2 (mp-770734) | 0.4566 | 0.065 | 3 |
Fe3(PO4)2 (mp-636647) | 0.5059 | 0.000 | 3 |
Ni3(PO4)2 (mp-771911) | 0.4760 | 0.192 | 3 |
Na2Ge2O5 (mp-771248) | 0.5760 | 0.022 | 3 |
LiCuPO4 (mp-758918) | 0.4160 | 0.090 | 4 |
LiCuPO4 (mp-759627) | 0.4898 | 0.079 | 4 |
LiNiPO4 (mp-762243) | 0.4062 | 0.124 | 4 |
LiNiPO4 (mp-766651) | 0.4621 | 0.083 | 4 |
LiFe2(PO4)2 (mp-768323) | 0.4234 | 0.086 | 4 |
BaZn2As3HO11 (mp-758313) | 0.7197 | 0.007 | 5 |
Na2Li2V3P2O13 (mp-853239) | 0.6908 | 0.061 | 5 |
NaLiZnP2O7 (mp-676483) | 0.5110 | 0.002 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6881 | 0.074 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.6276 | 0.186 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.6824 | 0.230 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.5409 eV |
Corrected Energy-682.2426 eV
-682.2426 eV = -627.9223 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 14.9920 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)