Final Magnetic Moment2.645 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-2.360 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + LiNi2P3O10 + O2 |
Band Gap0.000 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 MauguinP21/m [11] |
Hall-P 2yb |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 321.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 280.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 237.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 160.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 321.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 240.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 237.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 280.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 281.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 250.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 237.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 166.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 158.1 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 250.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 269.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 171.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 214.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 321.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 93.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 300.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 120.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 280.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 300.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 214.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 280.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 176.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 240.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 280.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 321.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 235.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 280.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 300.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 280.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 237.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 200.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 280.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 280.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 176.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 293.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 280.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 214.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 300.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 237.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 316.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 250.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 176.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 214.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 280.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 300.4 |
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 |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.6471 | 0.020 | 3 |
V2P3O10 (mp-540351) | 0.6045 | 0.116 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.6330 | 0.098 | 3 |
Co2P3O10 (mp-25658) | 0.5995 | 0.123 | 3 |
Fe2P3O10 (mp-540498) | 0.6134 | 0.277 | 3 |
LiNi2P3O10 (mp-19667) | 0.3892 | 0.000 | 4 |
LiCo2P3O10 (mp-25660) | 0.3655 | 0.171 | 4 |
LiV2P3O10 (mp-32431) | 0.3476 | 0.030 | 4 |
LiMn2P3O10 (mp-32005) | 0.2917 | 0.002 | 4 |
LiFe2P3O10 (mp-31800) | 0.3742 | 0.314 | 4 |
LiMnV(P2O7)2 (mp-764615) | 0.5832 | 0.189 | 5 |
Mn4Si3AsHO13 (mp-744991) | 0.5528 | 0.009 | 5 |
LiVCr(P2O7)2 (mp-767608) | 0.5844 | 0.003 | 5 |
LiVFe(P2O7)2 (mp-767272) | 0.5751 | 0.001 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.5829 | 0.216 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.4930 eV |
Corrected Energy-226.1490 eV
-226.1490 eV = -207.7752 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 4.3280 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)