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Cs2TlV2Cl7

Alexandria ALEX

Alex-ID: agm004593672 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2TlV2Cl7
Alex-ID
agm004593672
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
344.09
ų
Cell a
5.0495
Å
Cell b
5.0495
Å
Cell c
13.9630
Å
α angle
79.54
°
β angle
79.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlV2Cl7
Cs
2.00 · 16.7%
Tl
1.00 · 8.3%
V
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-1.7233
eV/atom
Corrected total energy
-51.7733
eV
Raw total energy
-51.7733
eV

Electronic Structure

Indirect band gap
0.1945
eV
Direct band gap
0.4509
eV
DOS at Fermi level
0.7235
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

CsVCl3 TlCl

Computed at

2022-06-26 11:58:34.023576

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: agm004593672).

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 agm004593672
data_agm004593672
_cell_length_a     5.04945
_cell_length_b     5.04945
_cell_length_c     13.96296
_cell_angle_alpha  79.54318
_cell_angle_beta   79.54318
_cell_angle_gamma  89.99698
_cell_volume       344.08706
_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 0.81807 0.81807 0.36251 1.00000
  Cs2 Cs 0.18193 0.18193 0.63749 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  V1 V 0.59436 0.59436 0.81210 1.00000
  V2 V 0.40564 0.40564 0.18790 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.31343 0.31343 0.37132 1.00000
  Cl3 Cl 0.68657 0.68657 0.62868 1.00000
  Cl4 Cl 0.91049 0.41040 0.17814 1.00000
  Cl5 Cl 0.41040 0.91049 0.17814 1.00000
  Cl6 Cl 0.58960 0.08951 0.82186 1.00000
  Cl7 Cl 0.08951 0.58960 0.82186 1.00000
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