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-2.953 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.215 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 292.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 216.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 194.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 144.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 216.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 216.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 292.0 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 97.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 72.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 144.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 288.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 216.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 120.9 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 216.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 216.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 292.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 216.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 72.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 288.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 120.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 216.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 288.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 288.3 |
C (mp-66) | <1 0 0> | <1 1 0> | 153.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 153.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 216.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 288.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 72.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 216.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 216.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 216.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 144.1 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 173.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 216.2 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 216.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 153.0 |
C (mp-48) | <1 0 0> | <1 1 0> | 153.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 72.1 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 241.9 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 216.2 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 153.0 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 288.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 292.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 288.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 216.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 288.3 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 216.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 241.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 -1> | 292.0 |
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 |
---|---|---|---|
Bi(PO3)4 (mp-673020) | 0.4038 | 0.040 | 3 |
DyP5O14 (mp-779893) | 0.4152 | 0.009 | 3 |
Bi(PO3)4 (mp-504355) | 0.4242 | 0.031 | 3 |
LuP5O14 (mp-773020) | 0.3951 | 0.015 | 3 |
Sb(PO3)4 (mp-26952) | 0.3783 | 0.035 | 3 |
LiGd(PO3)4 (mp-6248) | 0.1781 | 0.000 | 4 |
LiBi(PO3)4 (mp-504354) | 0.1871 | 0.000 | 4 |
LiNd(PO3)4 (mp-18711) | 0.1033 | 0.000 | 4 |
LiYb(PO3)4 (mp-561390) | 0.1782 | 0.004 | 4 |
LiEu(PO3)4 (mp-555486) | 0.0995 | 0.012 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.6677 | 0.851 | 5 |
CaBePO4F (mp-6899) | 0.5891 | 0.006 | 5 |
GdP4H4NO12 (mp-560412) | 0.5718 | 0.005 | 5 |
RbPrP3HO10 (mp-601292) | 0.5532 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.5361 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv La P O |
Final Energy/Atom-7.3668 eV |
Corrected Energy-281.6930 eV
Uncorrected energy = -265.2050 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -281.6930 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)