Final Magnetic Moment1.339 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.178 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3(PO4)2 + Li2CuP2O7 |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 1 0> | 253.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 151.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 216.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 189.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 144.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 288.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 144.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 123.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 288.0 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 123.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 283.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 250.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 216.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 158.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 283.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 216.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 216.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 216.0 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 283.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 250.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 216.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 216.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 216.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 283.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 253.3 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 151.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 216.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 216.0 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 123.8 |
PbSe (mp-2201) | <1 0 0> | <1 1 -1> | 158.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 216.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 283.6 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 250.1 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 216.0 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 216.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 250.1 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 216.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 -1> | 189.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 -1> | 189.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 250.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 250.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 72.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 -1> | 158.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 288.0 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 247.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 250.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 250.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 189.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 288.0 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 216.0 |
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 |
---|---|---|---|
NaPO3 (mp-864891) | 0.5945 | 0.002 | 3 |
NaAsO3 (mp-17868) | 0.4760 | 0.002 | 3 |
LiBeH3 (mp-570218) | 0.5648 | 0.000 | 3 |
MgSiO3 (mp-1020124) | 0.5810 | 0.028 | 3 |
LiBeH3 (mp-24817) | 0.5513 | 0.003 | 3 |
Li4V3P4O15 (mp-774009) | 0.3579 | 0.057 | 4 |
Ca3Si4(SbO7)2 (mvc-4317) | 0.3494 | 0.132 | 4 |
Li4Co5(P3O11)2 (mp-31615) | 0.2937 | 0.103 | 4 |
Li4Ni5(P3O11)2 (mp-504233) | 0.3090 | 0.075 | 4 |
Li4Co5(P3O11)2 (mp-585331) | 0.2933 | 0.103 | 4 |
LiCoPO4F (mp-763325) | 0.6628 | 0.162 | 5 |
LiMnPO4F (mp-762774) | 0.6465 | 0.324 | 5 |
Li3MnV(PO4)3 (mp-779367) | 0.6716 | 0.145 | 5 |
Na2TiFe5(Si3O10)2 (mp-566861) | 0.6078 | 0.282 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.6412 | 0.018 | 5 |
NaCa9Ti9Nb(SiO5)10 (mp-534850) | 0.7456 | 0.000 | 6 |
CaMg2TiAl2SiO10 (mp-534863) | 0.5392 | 0.026 | 6 |
Ba6Yb6Al13Si11N29O13 (mp-720249) | 0.7388 | 0.309 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6929 | 0.000 | 6 |
NaInBP2HO9 (mp-757312) | 0.7397 | 0.013 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6209 | 0.068 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.3404 eV |
Corrected Energy-500.0904 eV
-500.0904 eV = -469.1897 eV (uncorrected energy) - 30.9008 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)