Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi(PO3)3 |
Band Gap3.547 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 159.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 332.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 318.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 141.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 332.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 66.4 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 85.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 265.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 332.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 141.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 332.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 332.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 255.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 265.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 141.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 265.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.4 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 255.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 265.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 141.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 265.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 170.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 199.3 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 199.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 265.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 130.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 332.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 261.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 146.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 212.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 318.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 265.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 212.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 130.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 159.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 159.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 332.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 141.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 265.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 85.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 66.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 132.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 265.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 332.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 141.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 265.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 212.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 106.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 261.4 |
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 |
---|---|---|---|
NaPO3 (mp-555118) | 0.4000 | 0.000 | 3 |
GePbO3 (mp-554699) | 0.4183 | 0.000 | 3 |
Na2Si2O5 (mp-554856) | 0.4795 | 0.021 | 3 |
MgTe2O7 (mvc-6996) | 0.4666 | 0.249 | 3 |
NaPO3 (mp-4734) | 0.4383 | 0.008 | 3 |
LiMnP2O7 (mp-705363) | 0.4239 | 0.182 | 4 |
LiCr(PO3)3 (mp-779171) | 0.4960 | 0.036 | 4 |
Li2SnP2O7 (mp-26407) | 0.4955 | 0.022 | 4 |
Li2SnP2O7 (mp-673071) | 0.4911 | 0.038 | 4 |
LiSbP2O7 (mp-673059) | 0.4753 | 0.036 | 4 |
LiVP3HO10 (mp-849441) | 0.7402 | 0.102 | 5 |
Ag3P6H12N3O19 (mp-695967) | 0.7166 | 0.109 | 5 |
Na2LiCuP2O7 (mp-776424) | 0.6181 | 0.085 | 5 |
Li2SbSO4F3 (mp-769153) | 0.7498 | 0.069 | 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-6.6286 eV |
Corrected Energy-406.0978 eV
Uncorrected energy = -371.2018 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-2.541 eV/atom x 4.0 atoms) = -10.1640 eV
Corrected energy = -406.0978 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)