Final Magnetic Moment1.316 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-2.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2O5 + LiPO3 + LiNi(PO3)3 + 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 191.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 286.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 319.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 334.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 143.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 334.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 244.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 255.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 255.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 255.6 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 145.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 334.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 334.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 122.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 255.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 319.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 286.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 239.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.4 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 115.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 143.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 319.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 334.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 319.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 239.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 334.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 319.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 191.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 122.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 231.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 143.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 239.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 319.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 143.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 319.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 244.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 255.6 |
Al (mp-134) | <1 1 1> | <0 1 1> | 319.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 239.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 319.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 122.5 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 244.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 143.4 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 231.0 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.4433 | 0.001 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.4426 | 0.001 | 3 |
P4W3O14 (mvc-1031) | 0.3775 | 0.315 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4210 | 0.065 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.4381 | 0.366 | 3 |
LiFe(PO3)4 (mp-540073) | 0.3840 | 0.151 | 4 |
LiNi(PO3)3 (mp-540447) | 0.3689 | 0.060 | 4 |
Li2Fe(PO3)4 (mp-31817) | 0.3722 | 0.134 | 4 |
Li2Ni(PO3)4 (mp-32315) | 0.3857 | 0.014 | 4 |
LiCo(PO3)4 (mp-31606) | 0.3666 | 0.061 | 4 |
LiMnV(P2O7)2 (mp-764454) | 0.4507 | 0.007 | 5 |
LiVFe(P2O7)2 (mp-767272) | 0.4318 | 0.001 | 5 |
LiMnV(PO4)3 (mp-770132) | 0.4256 | 0.041 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.4122 | 0.216 | 5 |
LiMnV(P2O7)2 (mp-766110) | 0.4563 | 0.086 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4965 | 0.257 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6616 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5557 | 0.331 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6813 | 0.000 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6566 | 0.075 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5880 | 0.068 | 7 |
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-6.7005 eV |
Corrected Energy-333.6185 eV
-333.6185 eV = -308.2218 eV (uncorrected energy) - 21.0687 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)