Final Magnetic Moment7.018 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-2.413 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV(CO3)2 + Cr2O3 + V2O3 + Li11V8(PO4)12 + Li3PO4 + C |
Band Gap1.990 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 MauguinPm [6] |
HallP 2y |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 195.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 293.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 312.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 124.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 228.5 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 302.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 163.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 238.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 124.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 249.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 322.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 226.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 170.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 213.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 201.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 238.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 163.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 170.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 279.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 124.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 226.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 312.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 226.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 322.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 226.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 226.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 226.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 213.3 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 226.9 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 302.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 298.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 261.1 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 249.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 228.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 195.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 67.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 201.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 187.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 65.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 130.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 62.4 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 312.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 298.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 281.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 213.3 |
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) |
|||||
---|---|---|---|---|---|
-0.08509 | -0.20533 | 0.02917 | 0.00000 | 0.32361 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.04834 | 0.00000 | -0.11592 |
-0.17492 | -0.00802 | 0.09697 | 0.00000 | 0.12510 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.42789 C/m2 |
Crystallographic Direction vmax |
---|
-2.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.89 | 0.00 | 0.05 |
0.00 | 2.64 | 0.00 |
0.05 | 0.00 | 2.80 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.10 | 0.00 | 0.76 |
0.00 | 9.94 | 0.00 |
0.76 | 0.00 | 8.12 |
Polycrystalline dielectric constant
εpoly∞
2.78
|
Polycrystalline dielectric constant
εpoly
9.05
|
Refractive Index n1.67 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hg2SeO5 (mp-30123) | 0.7484 | 0.000 | 3 |
Li3Fe3(BO3)4 (mp-767662) | 0.6871 | 0.091 | 4 |
Li9V12Te7O48 (mp-849282) | 0.6912 | 0.057 | 4 |
Na3Ca(BO2)5 (mp-542719) | 0.6800 | 0.000 | 4 |
Na3Ca(BO2)5 (mp-614628) | 0.6532 | 0.002 | 4 |
Li3Ni(BO2)5 (mp-771081) | 0.6643 | 0.092 | 4 |
Li3CoPCO7 (mp-767928) | 0.1963 | 0.187 | 5 |
Li3CoPCO7 (mp-767912) | 0.1425 | 0.173 | 5 |
Li3VPCO7 (mp-767894) | 0.1527 | 0.088 | 5 |
Li3FePCO7 (mp-767888) | 0.2092 | 0.162 | 5 |
Li3NiPCO7 (mp-767883) | 0.1680 | 0.096 | 5 |
Li12Mn3VP4(CO7)4 (mp-767666) | 0.0646 | 0.054 | 6 |
Li12VCr3P4(CO7)4 (mp-767735) | 0.0788 | 0.075 | 6 |
Li6MnCoP2(CO7)2 (mp-767318) | 0.0758 | 0.053 | 6 |
Li6MnNiP2(CO7)2 (mp-767293) | 0.1070 | 0.046 | 6 |
Li6MnVP2(CO7)2 (mp-767281) | 0.0961 | 0.095 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv P C O |
Final Energy/Atom-6.8438 eV |
Corrected Energy-191.4669 eV
-191.4669 eV = -177.9398 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.6950 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)