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HEAS Data Platform · Materials Science Database

CsTmBiCl6

Alexandria ALEX

Alex-ID: agm005100417 · Space group: P1 (#1)

Basic Information

Formula
CsTmBiCl6
Alex-ID
agm005100417
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
361.50
ų
Cell a
7.2802
Å
Cell b
7.2237
Å
Cell c
7.5013
Å
α angle
87.72
°
β angle
92.10
°
γ angle
66.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTmBiCl6
Cs
1.00 · 11.1%
Tm
1.00 · 11.1%
Bi
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-2.0796
eV/atom
Corrected total energy
-35.4481
eV
Raw total energy
-35.4481
eV

Electronic Structure

Indirect band gap
0.8728
eV
Direct band gap
0.9198
eV
DOS at Fermi level
-0.1327
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Bi2Cl9 TmCl3 Bi

Computed at

2022-08-12 14:05:50.820806

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: agm005100417).

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 agm005100417
data_agm005100417
_cell_length_a     7.28022
_cell_length_b     7.22367
_cell_length_c     7.50134
_cell_angle_alpha  87.71923
_cell_angle_beta   92.10347
_cell_angle_gamma  66.71966
_cell_volume       361.49723
_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 0.01582 0.01722 0.99855 1.00000
  Tm1 Tm 0.67625 0.67566 0.50065 1.00000
  Bi1 Bi 0.32790 0.33017 0.49812 1.00000
  Cl1 Cl 0.95951 0.39736 0.32431 1.00000
  Cl2 Cl 0.39612 0.95989 0.67514 1.00000
  Cl3 Cl 0.64131 0.36605 0.68860 1.00000
  Cl4 Cl 0.93899 0.66666 0.73340 1.00000
  Cl5 Cl 0.37039 0.64353 0.30796 1.00000
  Cl6 Cl 0.67347 0.94351 0.27318 1.00000
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