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 OrderingNon-magnetic |
Formation Energy / Atom-2.292 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu + LiCu(PO3)3 + LiPO3 |
Band Gap1.614 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 MauguinC222 [21] |
HallC 2 2 |
Point Group222 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 159.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 114.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 307.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 278.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 333.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 257.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 200.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 114.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 307.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 238.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 285.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 265.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 190.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 265.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 190.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 265.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 285.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 278.2 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 222.6 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 333.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 301.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 301.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 286.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 257.9 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 200.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 301.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 181.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 55.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 166.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 238.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 200.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 222.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 200.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 257.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 159.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 181.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 278.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 143.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 53.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 265.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 257.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 60.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 60.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 278.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 86.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 28.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 143.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 315.2 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.06473 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -1.18621 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.05373 |
Piezoelectric Modulus ‖eij‖max0.25108 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
1.00000 |
1.00000 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnSi2SnO6 (mvc-5007) | 0.6538 | 0.091 | 4 |
LiSi2NiO6 (mp-765444) | 0.4507 | 0.082 | 4 |
LiNiPO4 (mp-762006) | 0.6014 | 0.098 | 4 |
LiFe(SiO3)2 (mp-765849) | 0.4610 | 0.011 | 4 |
LiMnPO4 (mp-765872) | 0.6317 | 0.067 | 4 |
B4C (mp-8035) | 0.7229 | 1.018 | 2 |
SiO2 (mp-556464) | 0.6778 | 0.240 | 2 |
P3N5 (mp-567907) | 0.7187 | 0.000 | 2 |
SiGeO3 (mp-769171) | 0.6051 | 0.106 | 3 |
NaPO3 (mp-648072) | 0.7073 | 0.055 | 3 |
LiH4SNO4 (mp-557560) | 0.7429 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points108 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.5135 eV |
Corrected Energy-69.3488 eV
-69.3488 eV = -65.1350 eV (uncorrected energy) - 4.2137 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)