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-2.924 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY(PO3)3 + KPO3 |
Band Gap5.655 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 298.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 134.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 78.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 298.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 253.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 99.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 132.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 191.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 132.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 191.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 312.9 |
BN (mp-984) | <1 0 0> | <1 0 1> | 191.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 234.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 99.4 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 191.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 132.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 312.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 298.3 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 132.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 132.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 132.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 298.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 298.3 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 298.3 |
C (mp-48) | <0 0 1> | <0 1 0> | 312.9 |
C (mp-48) | <1 0 0> | <1 1 0> | 153.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 298.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 132.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 132.4 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 298.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 298.3 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 234.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 132.4 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 156.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 191.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 312.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 298.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 298.3 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 312.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 99.4 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 298.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 234.6 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 132.4 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 312.9 |
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 |
---|---|---|---|
Bi(PO3)4 (mp-673020) | 0.4802 | 0.040 | 3 |
Bi(PO3)4 (mp-26574) | 0.4874 | 0.041 | 3 |
Bi(PO3)4 (mp-504355) | 0.4881 | 0.031 | 3 |
LuP5O14 (mp-773020) | 0.4922 | 0.015 | 3 |
Sb(PO3)4 (mp-26952) | 0.4492 | 0.035 | 3 |
KDy(PO3)4 (mp-6479) | 0.1203 | 0.008 | 4 |
KSm(PO3)4 (mp-17439) | 0.1017 | 0.000 | 4 |
KHo(PO3)4 (mp-554505) | 0.0253 | 0.009 | 4 |
KGd(PO3)4 (mp-555598) | 0.0606 | 0.004 | 4 |
KNd(PO3)4 (mp-559977) | 0.1501 | 0.002 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.6691 | 0.851 | 5 |
KLiNd2(MoO4)4 (mp-636225) | 0.7059 | 0.000 | 5 |
GdP4H4NO12 (mp-560412) | 0.6723 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.6488 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6508 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Y_sv P O |
Final Energy/Atom-7.3780 eV |
Corrected Energy-282.4647 eV
-282.4647 eV = -265.6098 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)