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-2.531 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + Cu2O + Li3PO4 |
Band Gap1.642 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) | <0 0 1> | <0 0 1> | 99.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 298.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 61.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 70.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 165.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 198.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 231.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 212.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 165.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 298.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 62.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 231.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 231.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 132.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 66.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 281.0 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 99.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 212.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 187.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 53.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 125.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 187.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 264.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 265.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 125.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 53.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 187.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 212.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 187.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 247.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 187.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 298.1 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 250.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 187.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 309.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 132.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 61.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 159.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 298.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 298.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 309.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 185.6 |
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) | 0.2445 | 0.000 | 3 |
Li3PO4 (mp-2878) | 0.2496 | 0.001 | 3 |
Na3AsO4 (mp-756044) | 0.2521 | 0.000 | 3 |
Li3PO4 (mp-13725) | 0.2620 | 0.000 | 3 |
Li3PS4 (mp-1097036) | 0.2958 | 0.016 | 3 |
Li5Cu(PO4)2 (mp-779472) | 0.1290 | 0.029 | 4 |
Li2CuPO4 (mp-778949) | 0.1065 | 0.059 | 4 |
Li5Cu(PO4)2 (mp-778743) | 0.1279 | 0.030 | 4 |
Li3CuPO5 (mp-758891) | 0.1571 | 0.081 | 4 |
Li5Cu(PO4)2 (mp-772939) | 0.1551 | 0.031 | 4 |
CdP2 (mp-913) | 0.6748 | 0.000 | 2 |
ZnP2 (mp-680550) | 0.6728 | 0.190 | 2 |
Si3H (mp-995193) | 0.5928 | 0.032 | 2 |
Si3H (mp-1040468) | 0.6165 | 0.044 | 2 |
CdP2 (mp-12112) | 0.6740 | 0.000 | 2 |
Si (mp-16220) | 0.7309 | 0.338 | 1 |
Si (mp-971661) | 0.6376 | 0.080 | 1 |
Si (mp-1095269) | 0.7305 | 0.094 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.1832 eV |
Corrected Energy-208.8530 eV
Uncorrected energy = -197.8610 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -208.8530 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)