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-2.545 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.133 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2O5 + LiPO3 + Nb2(PO4)3 + P |
Band Gap0.860 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 [4] |
HallP 2yb |
Point Group2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 220.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 271.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 253.9 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 253.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 271.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 128.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 271.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 192.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 256.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 239.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 331.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 256.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 276.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 298.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 276.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 276.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 271.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 192.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 253.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 253.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 239.0 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 169.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 298.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 192.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 253.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 256.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 110.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 244.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 192.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 239.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 192.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 239.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 239.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 59.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 253.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 298.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 253.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 84.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 90.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 239.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 256.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 271.8 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 165.7 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 331.4 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 331.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 253.9 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 253.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 179.3 |
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 |
---|---|---|---|
Y2P4O13 (mp-30321) | 0.6230 | 0.003 | 3 |
Bi(PO3)4 (mp-684096) | 0.6707 | 0.046 | 3 |
K2Si4O9 (mp-558603) | 0.6573 | 0.000 | 3 |
Sb(PO3)4 (mp-673069) | 0.6904 | 0.050 | 3 |
Sn(PO3)3 (mp-26172) | 0.5909 | 0.088 | 3 |
LiBi(PO3)4 (mp-759869) | 0.4726 | 0.072 | 4 |
LiBi(PO3)4 (mp-25881) | 0.3653 | 0.039 | 4 |
SmP4HO12 (mp-542237) | 0.5527 | 0.000 | 4 |
LiSn(PO3)4 (mp-757578) | 0.5414 | 0.084 | 4 |
LiNb(PO3)4 (mp-757142) | 0.5321 | 0.127 | 4 |
Rb2EuGa(SiO3)4 (mp-684467) | 0.6258 | 0.129 | 5 |
Rb2YGa(SiO3)4 (mp-555230) | 0.5880 | 0.000 | 5 |
Rb2TbGa(SiO3)4 (mp-558318) | 0.5939 | 0.000 | 5 |
Rb2GdGa(SiO3)4 (mp-555485) | 0.6100 | 0.000 | 5 |
K2CeAl(SiO3)4 (mp-1019774) | 0.5928 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv P O |
Final Energy/Atom-7.2452 eV |
Corrected Energy-277.6824 eV
-277.6824 eV = -260.8274 eV (uncorrected energy) - 16.8550 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)