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CsTl2VCl8

Alexandria ALEX

Alex-ID: agm004915313 · Space group: P2/m (#10)

Basic Information

Formula
CsTl2VCl8
Alex-ID
agm004915313
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
394.55
ų
Cell a
6.1199
Å
Cell b
7.3783
Å
Cell c
9.4963
Å
α angle
89.88
°
β angle
90.05
°
γ angle
113.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2VCl8
Cs
1.00 · 8.3%
Tl
2.00 · 16.7%
V
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-1.5467
eV/atom
Corrected total energy
-43.2989
eV
Raw total energy
-43.2989
eV

Electronic Structure

Indirect band gap
0.1557
eV
Direct band gap
0.1557
eV
DOS at Fermi level
1.6353
Total magnetisation
0.0589
μB

Additional Information

Prototype ID

ABC2D8_318_spg2

Decomposition

Tl2VCl6 Cs2VCl6 CsTlCl4

Computed at

2022-12-20 23:20:38.401899

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004915313).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004915313
data_agm004915313
_cell_length_a     6.11987
_cell_length_b     7.37835
_cell_length_c     9.49630
_cell_angle_alpha  89.88063
_cell_angle_beta   90.04744
_cell_angle_gamma  113.05609
_cell_volume       394.54851
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50176 0.49900 0.74012 1.00000
  Tl2 Tl 0.49824 0.50100 0.25988 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.03955 0.79288 0.17104 1.00000
  Cl2 Cl 0.60222 0.82116 0.99880 1.00000
  Cl3 Cl 0.95738 0.20557 0.17029 1.00000
  Cl4 Cl 0.96045 0.20712 0.82896 1.00000
  Cl5 Cl 0.39778 0.17884 0.00120 1.00000
  Cl6 Cl 0.04262 0.79443 0.82971 1.00000
  Cl7 Cl 0.38744 0.69752 0.50081 1.00000
  Cl8 Cl 0.61256 0.30248 0.49919 1.00000
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