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-1.643 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.106 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP2O7 + Cu2PO4 + Cu2O + Cu |
Band Gap0.440 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 262.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 220.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 57.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 322.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 350.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 272.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 173.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 231.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 136.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 87.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 289.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 272.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 136.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 289.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 258.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 272.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 272.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 136.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 272.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 136.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 262.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 289.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 289.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 220.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 258.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 220.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 294.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 220.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 231.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 289.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 68.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 262.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 220.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 315.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 175.0 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 294.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 220.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 173.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 258.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 294.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 289.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 245.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 87.5 |
BN (mp-984) | <1 0 0> | <1 0 1> | 294.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 262.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 289.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 68.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 262.6 |
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 |
---|---|---|---|
Si2Ag6O7 (mp-561313) | 0.6358 | 0.051 | 3 |
Ag2PS3 (mp-558469) | 0.6376 | 0.002 | 3 |
GePb5O7 (mp-583345) | 0.6385 | 0.018 | 3 |
VAg3O4 (mp-18889) | 0.6300 | 0.000 | 3 |
NaNbN2 (mp-1030657) | 0.6556 | 0.000 | 3 |
LiCu2PO4 (mp-779588) | 0.2463 | 0.104 | 4 |
LiCu5(PO4)2 (mp-779276) | 0.2800 | 0.103 | 4 |
LiCu5(PO4)2 (mp-778739) | 0.4363 | 0.117 | 4 |
LiCu5(PO4)2 (mp-778661) | 0.2535 | 0.109 | 4 |
LiCu5(PO4)2 (mp-755868) | 0.3552 | 0.112 | 4 |
K2LiVPO6 (mp-764301) | 0.6591 | 0.081 | 5 |
Sr2YAlW2O7 (mvc-356) | 0.6568 | 0.476 | 5 |
Sr2YAlSn2O7 (mvc-10827) | 0.5963 | 0.246 | 5 |
Na3Li2Al(SiO4)2 (mp-1020163) | 0.5928 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-5.8430 eV |
Corrected Energy-198.2116 eV
-198.2116 eV = -186.9750 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)