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CsTmBiI6

Alexandria ALEX

Alex-ID: agm005100235 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsTmBiI6
Alex-ID
agm005100235
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
499.21
ų
Cell a
8.0782
Å
Cell b
8.8228
Å
Cell c
8.3939
Å
α angle
94.59
°
β angle
92.48
°
γ angle
56.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTmBiI6
Cs
1.00 · 11.1%
Tm
1.00 · 11.1%
Bi
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
-1.0055
eV/atom
Corrected total energy
-27.5590
eV
Raw total energy
-27.5590
eV

Electronic Structure

Indirect band gap
0.6626
eV
Direct band gap
0.7129
eV
DOS at Fermi level
-0.2524
Total magnetisation
1.0006
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Bi2I9 TmI3 Bi

Computed at

2022-12-15 20:45:07.824645

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: agm005100235).

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 agm005100235
data_agm005100235
_cell_length_a     8.07820
_cell_length_b     8.82281
_cell_length_c     8.39390
_cell_angle_alpha  94.59430
_cell_angle_beta   92.47953
_cell_angle_gamma  56.83954
_cell_volume       499.21440
_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 0.96814 0.01587 0.00020 1.00000
  Tm1 Tm 0.64790 0.67600 0.49992 1.00000
  Bi1 Bi 0.34040 0.33001 0.50020 1.00000
  I1 I 0.99119 0.38059 0.28646 1.00000
  I2 I 0.38022 0.96131 0.73423 1.00000
  I3 I 0.64974 0.38698 0.68364 1.00000
  I4 I 0.99016 0.62857 0.71395 1.00000
  I5 I 0.38195 0.65749 0.26479 1.00000
  I6 I 0.65005 0.96323 0.31652 1.00000
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