Final Magnetic Moment1.002 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-2.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCu(PO3)3 + LiPO3 |
Band Gap0.093 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/c [14] |
Hall-P 2ybc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 236.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 236.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 166.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 315.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 134.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 315.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 315.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 134.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 134.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 157.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 146.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 236.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 98.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 98.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 98.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 252.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 315.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 197.0 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 236.8 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 134.5 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 -1> | 134.5 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 -1> | 134.5 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 236.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 295.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 295.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 166.5 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 157.9 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 295.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 295.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 236.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 197.0 |
Si (mp-149) | <1 0 0> | <0 1 0> | 236.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 295.5 |
Au (mp-81) | <1 1 0> | <1 0 0> | 146.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 295.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 98.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 -1> | 155.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 252.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 315.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 252.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 252.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 236.8 |
SiC (mp-8062) | <1 1 1> | <1 0 -1> | 134.5 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 236.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 295.5 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 236.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 236.8 |
GaTe (mp-542812) | <1 0 0> | <1 0 -1> | 134.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 -1> | 134.5 |
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 |
---|---|---|---|
Cu3(P2O7)2 (mp-673105) | 0.5448 | 0.006 | 3 |
Co2P3O10 (mp-25658) | 0.5476 | 0.024 | 3 |
Mn2P3O10 (mp-31981) | 0.5435 | 0.029 | 3 |
Fe2P3O10 (mp-540498) | 0.5787 | 0.039 | 3 |
Cr2P3O10 (mp-31635) | 0.5473 | 0.055 | 3 |
Li2Cr(PO3)4 (mp-697850) | 0.4074 | 0.025 | 4 |
Li2Ni(PO3)4 (mp-761497) | 0.2878 | 0.092 | 4 |
Li2Cr(PO3)4 (mp-774367) | 0.4221 | 0.077 | 4 |
LiFe(PO3)3 (mp-699324) | 0.4188 | 0.024 | 4 |
Li2Cr(PO3)4 (mp-540260) | 0.3961 | 0.028 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.5045 | 0.086 | 5 |
LiMnV(P2O7)2 (mp-764615) | 0.5524 | 0.009 | 5 |
LiMnV(P2O7)2 (mp-764481) | 0.5773 | 0.010 | 5 |
LiMnV(P2O7)2 (mp-764480) | 0.5570 | 0.010 | 5 |
LiVFe(P2O7)2 (mp-767272) | 0.5741 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.6316 eV |
Corrected Energy-537.7100 eV
-537.7100 eV = -504.0001 eV (uncorrected energy) - 33.7099 eV (MP Anion 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)