Final Magnetic Moment1.000 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-2.895 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.319 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/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 293.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 296.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 222.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 222.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 222.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 222.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 293.7 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 222.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 148.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 222.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 293.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 293.7 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 222.6 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 148.4 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 148.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 222.6 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 293.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 222.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 182.2 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 222.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 -1> | 153.9 |
Au (mp-81) | <1 0 0> | <0 1 0> | 296.8 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 148.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 222.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 0> | 148.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 195.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 195.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 222.6 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 122.8 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 296.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 222.6 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 222.6 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 74.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 222.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 296.8 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 195.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 122.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 97.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 293.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 74.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 97.9 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 153.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 122.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 296.8 |
C (mp-66) | <1 0 0> | <1 1 -1> | 153.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 182.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 222.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 293.7 |
KP(HO2)2 (mp-23959) | <1 1 1> | <0 1 0> | 148.4 |
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 |
---|---|---|---|
Bi(PO3)4 (mp-26574) | 0.3961 | 0.041 | 3 |
Yb2P4O13 (mp-758107) | 0.4326 | 0.015 | 3 |
Sb(PO3)4 (mp-26150) | 0.4174 | 0.057 | 3 |
Sb(PO3)4 (mp-26952) | 0.4341 | 0.035 | 3 |
Ce(PO3)4 (mp-1019593) | 0.4230 | 0.000 | 3 |
NaLa(PO3)4 (mp-6741) | 0.0854 | 0.000 | 4 |
NaBi(PO3)4 (mp-23621) | 0.0931 | 0.000 | 4 |
LiBi(PO3)4 (mp-684497) | 0.1026 | 0.034 | 4 |
LaAg(PO3)4 (mp-558465) | 0.0962 | 0.000 | 4 |
NaGd(PO3)4 (mp-561131) | 0.1237 | 0.000 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.6340 | 0.851 | 5 |
CaBePO4F (mp-6899) | 0.7418 | 0.006 | 5 |
GdP4H4NO12 (mp-560412) | 0.5482 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.5048 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.5994 | 0.000 | 5 |
NaZnP2HClO7 (mp-738635) | 0.7425 | 0.211 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ce P O |
Final Energy/Atom-7.3306 eV |
Corrected Energy-560.7809 eV
Uncorrected energy = -527.8049 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Corrected energy = -560.7809 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)