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 OrderingAFM |
Formation Energy / Atom-2.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 |
Band Gap2.939 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 289.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 249.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 249.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 326.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 266.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 139.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 326.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 233.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 139.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 279.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 139.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 279.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 333.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 233.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 326.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 326.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 285.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 333.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 233.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 289.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 279.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 333.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 93.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 233.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 266.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 46.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 287.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 249.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 333.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 326.4 |
Al (mp-134) | <1 1 1> | <0 1 1> | 333.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 249.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 287.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 139.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 333.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 139.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 333.3 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 289.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 279.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 279.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 139.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 266.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 142.9 |
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) |
|||||
---|---|---|---|---|---|
-0.40544 | -0.37537 | -0.36540 | 0.00000 | 0.05560 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.19446 | 0.00000 | -0.25212 |
0.38154 | 0.42885 | 0.04515 | 0.00000 | -0.23361 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.87194 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.52 | 0.00 | 0.01 |
0.00 | 2.47 | 0.00 |
0.01 | 0.00 | 2.48 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.59 | 0.00 | -0.09 |
0.00 | 4.67 | 0.00 |
-0.09 | 0.00 | 5.19 |
Polycrystalline dielectric constant
εpoly∞
2.49
|
Polycrystalline dielectric constant
εpoly
5.15
|
Refractive Index n1.58 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn4B2O7 (mp-686042) | 0.6687 | 0.089 | 3 |
Si2CN4 (mp-30161) | 0.7191 | 0.000 | 3 |
BHO2 (mp-721851) | 0.5573 | 0.006 | 3 |
VCuO3 (mp-614005) | 0.7065 | 0.081 | 3 |
LiCoSiO4 (mp-763557) | 0.3417 | 0.093 | 4 |
LiCoPO4 (mp-767332) | 0.2577 | 0.050 | 4 |
LiFePO4 (mp-772677) | 0.2819 | 0.051 | 4 |
LiVSiO4 (mp-767097) | 0.3529 | 0.082 | 4 |
LiMnPO4 (mp-765890) | 0.2980 | 0.045 | 4 |
Explore more synthesis descriptions for materials of composition LiCoPO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.6221 eV |
Corrected Energy-204.1501 eV
-204.1501 eV = -185.4175 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.4960 eV (MP Advanced 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)