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-2.049 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCu(PO3)3 + PH3O4 + LiPO3 + Cu2P2O7 + Cu |
Band Gap1.398 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 [2] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 299.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 299.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 281.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 239.8 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 194.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 220.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 210.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 160.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 299.7 |
GaAs (mp-2534) | <1 1 1> | <1 -1 0> | 292.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 267.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 179.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 183.8 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 172.7 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 220.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 221.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 107.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 221.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 267.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 320.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 306.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 214.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 221.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 294.2 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 292.0 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 228.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 306.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 295.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 281.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.0 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 -1> | 228.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 220.6 |
Ag (mp-124) | <1 1 0> | <1 -1 0> | 97.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 267.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 288.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 245.0 |
BN (mp-984) | <1 0 1> | <1 1 1> | 220.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 267.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 245.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 160.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 294.2 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 273.1 |
Al (mp-134) | <1 1 1> | <0 1 1> | 221.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 288.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 306.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 214.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 306.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 147.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 220.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 295.5 |
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 |
---|---|---|---|
Li2CrO4 (mp-773996) | 0.7206 | 0.088 | 3 |
Cr4(PO4)3 (mp-504357) | 0.7208 | 0.784 | 3 |
Cr4(PO4)3 (mp-705240) | 0.7173 | 0.784 | 3 |
Li2Cr2O7 (mp-772586) | 0.6392 | 0.056 | 3 |
As3HO6 (mp-626456) | 0.5988 | 0.096 | 3 |
LiMn(PO3)4 (mp-850144) | 0.5937 | 0.151 | 4 |
Li2Cu(PO3)4 (mp-761911) | 0.5927 | 0.042 | 4 |
LiFeP2O7 (mp-763642) | 0.5846 | 0.280 | 4 |
CuH6SO7 (mp-707170) | 0.5856 | 0.006 | 4 |
NaSi2(HO2)3 (mp-697027) | 0.5461 | 0.001 | 4 |
Zn2P2HNO8 (mp-707891) | 0.5744 | 0.533 | 5 |
Li4CrP6(H4O11)2 (mp-762858) | 0.5571 | 0.114 | 5 |
LiCrP2HO7 (mp-779952) | 0.5472 | 0.028 | 5 |
NaCaGaSi2O7 (mp-698690) | 0.4658 | 0.666 | 5 |
RbZn2P2HO8 (mp-24683) | 0.5758 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P H O |
Final Energy/Atom-6.2318 eV |
Corrected Energy-238.3919 eV
-238.3919 eV = -224.3461 eV (uncorrected energy) - 14.0458 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)