Final Magnetic Moment1.013 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-2.318 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO + Li3PO4 |
Band Gap0.236 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 253.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 296.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 242.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 84.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 79.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 242.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 26.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 269.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 88.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 80.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 266.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 296.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 169.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 251.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 84.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 350.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 88.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 215.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 80.8 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 238.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 323.0 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 80.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 188.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 296.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 238.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 231.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 161.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 269.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 269.2 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 116.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 269.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 161.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 215.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 53.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 134.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 296.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 167.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 253.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 215.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 350.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 84.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 350.0 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 88.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 215.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 134.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 26.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 350.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 188.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 242.3 |
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 |
---|---|---|---|
Na3VO4 (mp-780545) | 0.2627 | 0.000 | 3 |
Li3PO4 (mp-2878) | 0.3357 | 0.001 | 3 |
Na3AsO4 (mp-756044) | 0.2702 | 0.000 | 3 |
Na3FeO4 (mp-849404) | 0.3349 | 0.032 | 3 |
Li3PO4 (mp-13725) | 0.2804 | 0.000 | 3 |
Li2CuPO4 (mp-778949) | 0.1358 | 0.065 | 4 |
Li3FePO5 (mp-766755) | 0.1738 | 0.060 | 4 |
Li5Cu(PO4)2 (mp-778743) | 0.1608 | 0.033 | 4 |
Li5Cu(PO4)2 (mp-773438) | 0.1571 | 0.032 | 4 |
Li2CuPO4 (mp-773146) | 0.1712 | 0.065 | 4 |
CdP2 (mp-913) | 0.6382 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.6794 | 0.190 | 2 |
Si3H (mp-995193) | 0.5762 | 0.033 | 2 |
Si3H (mp-1040468) | 0.6007 | 0.046 | 2 |
CdP2 (mp-12112) | 0.6375 | 0.000 | 2 |
Si (mp-16220) | 0.7425 | 0.339 | 1 |
Si (mp-971661) | 0.6387 | 0.082 | 1 |
Si (mp-1095269) | 0.7374 | 0.096 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-5.9645 eV |
Corrected Energy-252.6268 eV
-252.6268 eV = -238.5810 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
|
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)