material
LiCrO2
ID:
mp-18793
DOI:
10.17188/1193494
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-2.420 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.188 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group2/m |
Crystal Systemtrigonal |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 99.5 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 99.5 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 145.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 137.7 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 87.8 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.6 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 237.2 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 122.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 224.8 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 267.8 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.2 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 122.4 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 176.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 267.8 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 145.4 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 173.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 23.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 176.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 336.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 302.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.6 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 224.8 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 219.6 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 219.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.2 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 306.0 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 225.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 321.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 336.7 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 224.8 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.9 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.8 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 237.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 160.7 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 259.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 191.3 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 145.4 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 176.0 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 160.7 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 302.8 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 206.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 122.4 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.4 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.6 |
Elasticity
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 351 | 106 | 69 | -9 | 0 | 0 |
| 106 | 351 | 69 | 9 | 0 | 0 |
| 69 | 69 | 203 | 0 | 0 | 0 |
| -9 | 9 | 0 | 54 | 0 | 0 |
| 0 | 0 | 0 | 0 | 54 | -9 |
| 0 | 0 | 0 | 0 | -9 | 122 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 3.3 | -0.9 | -0.8 | 0.7 | 0 | 0 |
| -0.9 | 3.3 | -0.8 | -0.7 | 0 | 0 |
| -0.8 | -0.8 | 5.5 | 0 | 0 | 0 |
| 0.7 | -0.7 | 0 | 18.7 | 0 | 0 |
| 0 | 0 | 0 | 0 | 18.7 | 1.4 |
| 0 | 0 | 0 | 0 | 1.4 | 8.3 |
Shear Modulus GV90 GPa |
Bulk Modulus KV155 GPa |
Shear Modulus GR77 GPa |
Bulk Modulus KR142 GPa |
Shear Modulus GVRH83 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy0.97 |
Poisson's Ratio0.26 |
Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 5.13 | 0.00 | 0.00 |
| 0.00 | 5.13 | -0.00 |
| 0.00 | -0.00 | 3.58 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 19.05 | 0.00 | 0.00 |
| 0.00 | 19.05 | -0.00 |
| 0.00 | -0.00 | 11.27 |
Polycrystalline dielectric constant
εpoly∞
4.62
|
Polycrystalline dielectric constant
εpoly
16.45
|
Refractive Index n2.15 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| NaTlO2 (mp-3056) | 0.0089 | 0.000 | 3 |
| LiCrO2 (mp-772487) | 0.0275 | 0.002 | 3 |
| NaCdO2 (mp-754567) | 0.0238 | 0.025 | 3 |
| LiNiO2 (mp-554862) | 0.0456 | 0.012 | 3 |
| LiRhO2 (mp-14476) | 0.0467 | 0.014 | 3 |
| Li4Cr3GaO8 (mp-770277) | 0.0661 | 0.040 | 4 |
| Li4Cr3GaO8 (mp-770253) | 0.0364 | 0.019 | 4 |
| Li2CrFeO4 (mp-770193) | 0.0635 | 1.458 | 4 |
| Li3Cr2FeO6 (mp-773312) | 0.0644 | 0.676 | 4 |
| Li2CrFeO4 (mp-769983) | 0.0440 | 1.298 | 4 |
| Bi2Te3 (mp-568390) | 0.2139 | 0.248 | 2 |
| In2Se3 (mp-1068548) | 0.2109 | 0.530 | 2 |
| VO (mp-714885) | 0.2346 | 0.018 | 2 |
| PbS (mp-1057015) | 0.2552 | 0.001 | 2 |
| In2Se3 (mp-20830) | 0.2148 | 0.530 | 2 |
| Na6MnNi3(SbO6)2 (mp-1094109) | 0.6773 | 0.139 | 5 |
| Hg (mp-982872) | 0.2729 | 0.020 | 1 |
| Se (mp-7755) | 0.3347 | 0.181 | 1 |
| Te (mp-10654) | 0.3275 | 0.047 | 1 |
| Te (mp-105) | 0.2914 | 0.047 | 1 |
| P (mp-53) | 0.3654 | 0.144 | 1 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv O |
Final Energy/Atom-6.9298 eV |
Corrected Energy-124.5478 eV
-124.5478 eV = -110.8775 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 167479
- 97758
Submitted by
User remarks:
- Lithium chromate(III)
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)