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Cs2Ta(BrCl2)2

Alexandria ALEX

Alex-ID: agm004565342 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Ta(BrCl2)2
Alex-ID
agm004565342
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
318.19
ų
Cell a
7.6648
Å
Cell b
7.6648
Å
Cell c
7.6648
Å
α angle
89.92
°
β angle
120.05
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ta(BrCl2)2
Cs
2.00 · 22.2%
Ta
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.8215
eV/atom
Corrected total energy
-38.3203
eV
Raw total energy
-38.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0006
Total magnetisation
1.0021
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Cs2TaBr6 Cs2Ta3Cl9 CsBr CsTaCl6

Computed at

2022-06-19 11:46:33.969692

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: agm004565342).

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 agm004565342
data_agm004565342
_cell_length_a     7.66478
_cell_length_b     7.66478
_cell_length_c     7.66478
_cell_angle_alpha  89.92030
_cell_angle_beta   120.04603
_cell_angle_gamma  120.04603
_cell_volume       318.18661
_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 0.50000 0.75000 0.25000 1.00000
  Cs2 Cs 0.50000 0.25000 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.75947 0.75947 1.00000
  Br2 Br 0.00000 0.24053 0.24053 1.00000
  Cl1 Cl 0.00000 0.77662 0.22338 1.00000
  Cl2 Cl 0.55324 0.77662 0.77662 1.00000
  Cl3 Cl 0.00000 0.22338 0.77662 1.00000
  Cl4 Cl 0.44676 0.22338 0.22338 1.00000
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