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-3.136 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.047 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 0> | <1 -1 -1> | 213.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 154.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 278.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 113.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 243.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 162.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 162.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 243.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 209.1 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 243.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 154.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 209.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 226.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 278.7 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 226.5 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 243.5 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 226.5 |
C (mp-66) | <1 1 0> | <1 0 -1> | 162.3 |
C (mp-66) | <1 1 1> | <1 1 1> | 154.8 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 154.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 243.5 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 226.5 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 209.1 |
Si (mp-149) | <1 1 1> | <1 1 1> | 154.8 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 243.5 |
Au (mp-81) | <1 1 1> | <0 1 0> | 209.1 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 243.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 69.7 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 209.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 209.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 243.5 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 278.7 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 243.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 -1> | 243.5 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 209.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 154.8 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 226.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 243.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 139.4 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 1> | 113.3 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 209.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 -1> | 243.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 -1> | 162.3 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 154.8 |
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 |
---|---|---|---|
Zn3(PO6)2 (mp-867973) | 0.6332 | 0.469 | 3 |
Sb9PO25 (mp-766888) | 0.6364 | 0.080 | 3 |
Lu2P4O13 (mp-780377) | 0.6232 | 0.028 | 3 |
Ti5(PO5)4 (mp-559530) | 0.6347 | 0.000 | 3 |
Er2P4O13 (mp-772959) | 0.6516 | 0.026 | 3 |
NaFe2(MoO4)3 (mp-705083) | 0.5208 | 0.007 | 4 |
NaFe2(MoO4)3 (mp-567233) | 0.5433 | 0.002 | 4 |
LiZr2(PO4)3 (mp-773074) | 0.5519 | 0.032 | 4 |
LiMo2PO8 (mp-32123) | 0.5664 | 0.025 | 4 |
LiV(PO4)2 (mp-32471) | 0.5449 | 0.064 | 4 |
Na2Nb18Tl7(PO8)9 (mp-690200) | 0.5676 | 0.000 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.5869 | 0.017 | 5 |
K2LiNb6(PO8)3 (mp-781788) | 0.2258 | 0.000 | 5 |
Rb2NaNb6(PO8)3 (mp-677731) | 0.5276 | 0.000 | 5 |
K2LiNb6(PO8)3 (mp-695505) | 0.2349 | 0.000 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.7302 | 0.195 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.7235 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.7436 | 0.020 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Li_sv Ta_pv P O |
Final Energy/Atom-8.5087 eV |
Corrected Energy-323.1696 eV
-323.1696 eV = -306.3146 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)