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Cs2TaBiBr6

Alexandria ALEX

Alex-ID: agm004470723 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2TaBiBr6
Alex-ID
agm004470723
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
407.85
ų
Cell a
7.9421
Å
Cell b
7.9421
Å
Cell c
8.5643
Å
α angle
62.38
°
β angle
62.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TaBiBr6
Cs
2.00 · 20.0%
Bi
1.00 · 10.0%
Br
6.00 · 60.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3179
eV/atom
Formation energy
-0.8890
eV/atom
Corrected total energy
-36.3733
eV
Raw total energy
-36.3733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1970
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Cs3BiBr6 Cs2(TaBr3)3 Cs3Bi2Br9 Bi

Computed at

2017-09-08 02:25:24

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: agm004470723).

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 agm004470723
data_agm004470723
_cell_length_a     7.94210
_cell_length_b     7.94210
_cell_length_c     8.56430
_cell_angle_alpha  62.37551
_cell_angle_beta   62.37551
_cell_angle_gamma  90.00000
_cell_volume       407.85314
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.29729 0.29729 0.40543 1.00000
  Br2 Br 0.70271 0.70271 0.59457 1.00000
  Br3 Br 0.26607 0.26607 0.00000 1.00000
  Br4 Br 0.73393 0.73393 0.00000 1.00000
  Br5 Br 0.73393 0.26607 0.00000 1.00000
  Br6 Br 0.26607 0.73393 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
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