Final Magnetic Moment0.998 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-2.452 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density2.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu(PO3)2 + LiPO3 |
Band Gap0.869 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 171.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 146.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 171.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 241.7 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 146.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 80.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 241.7 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 167.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 161.1 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 146.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 204.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 146.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 102.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 146.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 102.2 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 146.3 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 171.0 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 146.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 102.2 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 241.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 102.2 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 260.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 260.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 -1> | 146.3 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 146.3 |
C (mp-48) | <1 0 1> | <0 1 0> | 80.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 -1> | 167.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 260.2 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 260.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 241.7 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 260.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 204.3 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 204.3 |
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 |
---|---|---|---|
Fe4(PO4)3 (mp-704185) | 0.6813 | 0.101 | 3 |
Cr(PO3)2 (mp-775457) | 0.6806 | 0.024 | 3 |
Co3P3O11 (mp-31610) | 0.6694 | 0.171 | 3 |
Mn2P3O10 (mp-31981) | 0.6956 | 0.030 | 3 |
Co3P3O11 (mp-585210) | 0.6799 | 0.171 | 3 |
ZnSnP2O7 (mvc-5610) | 0.5061 | 0.031 | 4 |
LiCu(PO3)3 (mp-758797) | 0.4709 | 0.050 | 4 |
Li2Hg(PO3)4 (mp-559070) | 0.5213 | 0.005 | 4 |
Li2SbP3O10 (mp-759117) | 0.4480 | 0.073 | 4 |
Li2Cr(PO3)4 (mp-777955) | 0.4579 | 0.072 | 4 |
Li4CrP6(H4O11)2 (mp-762858) | 0.6771 | 0.080 | 5 |
LiFeP2HO7 (mp-850985) | 0.6510 | 0.062 | 5 |
NaCaGaSi2O7 (mp-698690) | 0.5644 | 0.666 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.6405 | 0.020 | 5 |
LiCu2P3(HO5)2 (mp-849424) | 0.5927 | 0.073 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.6894 eV |
Corrected Energy-271.0539 eV
-271.0539 eV = -254.1990 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)