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-1.621 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.118 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3(PO4)2 + Li2CuP2O7 + Cu2O + Cu |
Band Gap0.145 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 289.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 173.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 134.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 222.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 138.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 57.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 241.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 241.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 134.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 196.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 103.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 311.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 289.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 289.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 222.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 57.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 207.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 262.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 262.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 269.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 289.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 276.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 134.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 269.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 138.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 65.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 196.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 196.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 327.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 138.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 173.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 311.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 65.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 327.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 327.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 196.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 196.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 174.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 138.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 207.3 |
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 |
---|---|---|---|
Na3VO4 (mp-780545) | 0.4712 | 0.000 | 3 |
Li3PO4 (mp-2878) | 0.3758 | 0.001 | 3 |
Na3PO4 (mp-674333) | 0.3413 | 0.000 | 3 |
Ag3PS4 (mp-12459) | 0.4349 | 0.000 | 3 |
Li3PS4 (mp-1097036) | 0.4554 | 0.016 | 3 |
LiCu2PO4 (mp-780703) | 0.1877 | 0.103 | 4 |
LiCu2PO4 (mp-755366) | 0.1494 | 0.104 | 4 |
Li3Cu3(PO4)2 (mp-780321) | 0.2297 | 0.086 | 4 |
LiCu5(PO4)2 (mp-779241) | 0.1132 | 0.122 | 4 |
Li3Cu3(PO4)2 (mp-755447) | 0.2325 | 0.082 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-5.8205 eV |
Corrected Energy-197.2493 eV
Uncorrected energy = -186.2573 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -197.2493 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)