material
Li2Cr3(SiO3)4
ID:
mp-761578
DOI:
10.17188/1292104
Final Magnetic Moment48.012 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-2.793 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Li2Cr5(Si2O7)2 + SiO2 |
Band Gap2.346 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 233.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 233.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 310.8 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 141.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.8 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 141.8 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 233.1 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 176.7 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 155.4 |
| BN (mp-984) | <0 0 1> | <0 1 1> | 130.9 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 77.7 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 161.7 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 233.1 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 141.8 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 161.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 210.8 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.8 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 233.1 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 193.0 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 141.8 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.7 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 193.0 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 233.1 |
| GaP (mp-2490) | <1 1 0> | <0 1 0> | 210.8 |
| SiC (mp-7631) | <1 0 1> | <1 1 1> | 193.0 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 130.9 |
| SiC (mp-11714) | <1 0 0> | <0 0 1> | 155.4 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 233.1 |
| Si (mp-149) | <1 1 0> | <0 1 0> | 210.8 |
| C (mp-48) | <1 0 0> | <0 1 0> | 210.8 |
| GaP (mp-2490) | <1 1 1> | <0 1 0> | 105.4 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 155.4 |
| WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 155.4 |
| WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 261.9 |
| ZrO2 (mp-2858) | <0 1 0> | <1 1 1> | 193.0 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 233.1 |
| ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 261.9 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 233.1 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 210.8 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 233.1 |
| CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 261.9 |
| SiC (mp-11714) | <1 1 0> | <1 0 1> | 161.7 |
| MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 155.4 |
| MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 261.9 |
| C (mp-48) | <0 0 1> | <0 0 1> | 233.1 |
| C (mp-48) | <1 1 0> | <0 1 1> | 130.9 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 233.1 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 233.1 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 310.8 |
| Ge (mp-32) | <1 1 0> | <1 0 0> | 141.8 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-7.5165 eV |
Corrected Energy-689.2505 eV
-689.2505 eV = -631.3846 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 24.1560 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)