material
Li3TiV4O8
ID:
mp-775104
DOI:
10.17188/1302783
Final Magnetic Moment10.992 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-2.486 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV + Li2Ti3VO8 + LiVO2 + V2O3 |
Band Gap0.000 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 0 1> | 270.1 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 111.0 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 127.7 |
| AlN (mp-661) | <1 1 0> | <1 0 -1> | 311.9 |
| AlN (mp-661) | <1 1 1> | <1 0 -1> | 207.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 147.0 |
| GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 294.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 333.1 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 185.0 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 185.0 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 259.9 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 311.9 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 148.0 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 111.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 104.0 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 333.1 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 1 -1> | 73.5 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 104.0 |
| Fe3O4 (mp-19306) | <1 1 1> | <1 1 0> | 127.7 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 37.0 |
| MgO (mp-1265) | <1 1 0> | <1 0 -1> | 52.0 |
| MgO (mp-1265) | <1 1 1> | <1 1 0> | 63.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 333.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.0 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 52.0 |
| InAs (mp-20305) | <1 1 1> | <1 0 -1> | 259.9 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 185.0 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 111.0 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 155.9 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 -1> | 155.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 294.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 147.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 207.9 |
| C (mp-66) | <1 0 0> | <1 0 0> | 333.1 |
| C (mp-66) | <1 1 0> | <0 1 1> | 164.2 |
| C (mp-66) | <1 1 1> | <1 0 0> | 111.0 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 185.0 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 259.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 207.9 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 333.1 |
| Mg (mp-153) | <0 0 1> | <1 0 0> | 185.0 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 185.0 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 296.1 |
| Mg (mp-153) | <1 1 0> | <1 0 -1> | 311.9 |
| Mg (mp-153) | <1 1 1> | <1 0 0> | 148.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 259.9 |
| Te2W (mp-22693) | <0 1 0> | <0 1 1> | 164.2 |
| Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 294.1 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 319.1 |
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.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Li2CoCuO4 (mp-767275) | 0.1098 | 0.044 | 4 |
| Li3Fe4CoO8 (mp-769797) | 0.1144 | 0.022 | 4 |
| Li3Fe4NiO8 (mp-769796) | 0.1191 | 0.049 | 4 |
| Li3Ti(CoO2)4 (mp-771086) | 0.1003 | 0.063 | 4 |
| Li2TiNiO4 (mp-777076) | 0.1041 | 0.037 | 4 |
| AgBr (mp-570301) | 0.2946 | 0.041 | 2 |
| InSb (mp-21210) | 0.3268 | 0.151 | 2 |
| VO (mp-714885) | 0.3164 | 0.029 | 2 |
| AgTe3 (mp-28246) | 0.3279 | 0.010 | 2 |
| HgO (mp-545619) | 0.3228 | 0.146 | 2 |
| LiCo15O16 (mp-766743) | 0.1273 | 0.067 | 3 |
| Li3Co13O16 (mp-868302) | 0.1336 | 0.076 | 3 |
| Li2PbO3 (mp-22450) | 0.1438 | 0.000 | 3 |
| Li2BiO3 (mp-769002) | 0.1412 | 0.030 | 3 |
| Mg3Fe4O7 (mp-773982) | 0.1367 | 0.004 | 3 |
| Hg (mp-982872) | 0.3585 | 0.020 | 1 |
| Te (mp-105) | 0.3077 | 0.042 | 1 |
| K (mp-998881) | 0.3375 | 0.108 | 1 |
| P (mp-604573) | 0.3606 | 0.141 | 1 |
| Te (mp-10654) | 0.3850 | 0.044 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points20 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv O |
Final Energy/Atom-7.3032 eV |
Corrected Energy-129.1982 eV
-129.1982 eV = -116.8519 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)