Final Magnetic Moment0.067 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.246 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density2.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi(PO3)3 + P2O5 + 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 235.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 51.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 153.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 125.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 255.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 51.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 204.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 204.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 51.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 153.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 204.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 332.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 251.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 199.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 266.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 255.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 125.5 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 151.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 255.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 306.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 332.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 332.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 204.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 332.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 251.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 199.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 153.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 332.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 266.2 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 204.5 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 235.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 102.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 306.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 251.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 306.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 306.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 332.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 332.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 125.5 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 151.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 204.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 255.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 51.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 204.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 255.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 151.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 51.1 |
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 |
---|---|---|---|
Co3P4O15 (mp-850473) | 0.5333 | 0.170 | 3 |
Ni(PO3)3 (mp-767052) | 0.5109 | 0.051 | 3 |
Sn2(PO3)5 (mp-26950) | 0.3845 | 0.040 | 3 |
Sn2P2O7 (mp-753979) | 0.5352 | 0.049 | 3 |
Mn(PO3)3 (mp-704236) | 0.5147 | 0.103 | 3 |
LiSn(PO3)4 (mp-757597) | 0.4172 | 0.092 | 4 |
LiSb2P5O16 (mp-684104) | 0.4736 | 0.048 | 4 |
NaCu(PO3)4 (mp-776597) | 0.4531 | 0.000 | 4 |
LiCr(PO4)2 (mp-697692) | 0.4664 | 0.056 | 4 |
Li2Ni(PO3)5 (mp-705005) | 0.3490 | 0.031 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.6753 | 0.087 | 5 |
RbLiV(PO4)2 (mp-764302) | 0.6707 | 0.057 | 5 |
Na5Ca2Al(PO4)4 (mp-559777) | 0.7092 | 0.000 | 5 |
Ag3P6H12N3O19 (mp-695967) | 0.6933 | 0.109 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.6084 | 0.020 | 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-6.6221 eV |
Corrected Energy-317.0661 eV
Uncorrected energy = -291.3741 eV
Composition-based energy adjustment (-0.687 eV/atom x 30.0 atoms) = -20.6100 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -317.0661 eV
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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)