K2TiI6
Type: Volume Composition show more
ObjectId: 5889 ExternalId: 4933
Created: 2/1/2023 3:33:24 PM by Vic) Dudarev Victor [vic_dudarev@mail.ru]
Access: Public Sort Code (asc): 0
Description: K2TiI6
[no file attached]
: I-K-Ti
Composition
| Element | Absolute | Percentage | |
|---|---|---|---|
| K | 2 | 22.222 % | |
| Ti | 1 | 11.111 % | |
| I | 6 | 66.667 % |
Associated Objects
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Anbarasan R.,Srinivasan M.,Sundar J.K.,Ramasamy P. First principle stu
Literature ReferenceAnbarasan R.,Srinivasan M.,Sundar J.K.,Ramasamy P. First principle study of structural, mechanical, electronic and optical properties of K2TiX6 (X = Cl, Br, I) for photovoltaic applications
All properties (except table)
No properties found
The table
| CrystalSystem | SpaceGroup | Eg | IsCalculated | ReferenceId | Comment |
|---|---|---|---|---|---|
| Cubic | Fm3(-)m | 0.59 | 1 | 1456 | Indirect. Calculation. VASP. PBE with SOC |
| Cubic | Fm3(-)m | 0.71 | 1 | 1456 | Indirect. Calculation. VASP. PBE without SOC |
| Cubic | Fm3(-)m | 1.36 | 1 | 1456 | Indirect. Calculation. VASP. HSE06 with SOC |
| Cubic | Fm3(-)m | 1.54 | 1 | 1456 | Indirect. Calculation. VASP. HSE06 without SOC |