Final Magnetic Moment1.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CuP2O7 + CuO |
Band Gap0.144 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 123.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 126.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 162.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 101.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 148.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 222.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 49.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 270.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 198.0 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 247.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 222.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 173.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 321.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 222.8 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 210.2 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 216.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 148.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 270.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 346.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 270.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 173.3 |
BN (mp-984) | <1 0 0> | <1 1 1> | 216.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 237.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 270.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 216.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 270.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 222.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 123.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 67.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 198.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 84.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 99.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 42.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 294.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 324.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 336.3 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 169.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 135.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 192.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 336.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 272.3 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 324.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 216.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 210.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 210.2 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 210.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 210.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 198.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 123.8 |
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 | -0.04468 | -0.27860 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.27860 | -0.04468 | 0.00000 |
-0.04648 | 0.04648 | 0.00000 | 0.00000 | 0.00000 | -0.61495 |
Piezoelectric Modulus ‖eij‖max0.61845 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.65 | 0.00 | 0.00 |
-0.00 | 6.65 | 0.00 |
0.00 | 0.00 | 7.60 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.04 | 0.00 | 0.00 |
-0.00 | 10.04 | 0.00 |
0.00 | 0.00 | 20.10 |
Polycrystalline dielectric constant
εpoly∞
6.97
|
Polycrystalline dielectric constant
εpoly
13.39
|
Refractive Index n2.64 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2SiO4 (mp-3789) | 0.4429 | 0.000 | 3 |
Na2CrO4 (mp-764193) | 0.4271 | 0.018 | 3 |
Zn2SiO4 (mp-556163) | 0.4091 | 0.026 | 3 |
Li2SO4 (mp-4556) | 0.4105 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.4270 | 0.000 | 3 |
LiMnPO4 (mp-761527) | 0.2247 | 0.016 | 4 |
LiCoPO4 (mp-762018) | 0.2602 | 0.012 | 4 |
LiMnPO4 (mp-765875) | 0.2632 | 0.019 | 4 |
LiFePO4 (mp-761486) | 0.2090 | 0.024 | 4 |
LiCuPO4 (mp-584660) | 0.0284 | 0.024 | 4 |
CuS2 (mp-684604) | 0.7193 | 0.100 | 2 |
SiC2 (mp-1019097) | 0.5375 | 0.562 | 2 |
CN2 (mp-1077595) | 0.7046 | 0.691 | 2 |
Li4Mn3P3O12F (mp-762779) | 0.6084 | 0.068 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.5936 | 0.057 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.5387 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.5865 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.5674 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6712 | 0.003 | 6 |
C (mp-568410) | 0.5856 | 0.507 | 1 |
C (mp-1008374) | 0.7246 | 0.437 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.2613 eV |
Corrected Energy-46.6382 eV
-46.6382 eV = -43.8291 eV (uncorrected energy) - 2.8092 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)