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Tl2CdBr9

Alexandria ALEX

Alex-ID: agm101215569 · Space group: P1 (#1)

Basic Information

Formula
Tl2CdBr9
Alex-ID
agm101215569
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
502.59
ų
Cell a
4.3002
Å
Cell b
11.1315
Å
Cell c
12.6125
Å
α angle
121.86
°
β angle
98.68
°
γ angle
79.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CdBr9
Tl
2.00 · 16.7%
Cd
1.00 · 8.3%
Br
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.4449
eV/atom
Corrected total energy
-26.0504
eV
Raw total energy
-26.0504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_669_spg1

Decomposition

TlBr2 CdBr2 Br

Computed at

2025-05-18 12:49:34

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: agm101215569).

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 agm101215569
data_agm101215569
_cell_length_a     4.30020
_cell_length_b     11.13150
_cell_length_c     12.61255
_cell_angle_alpha  121.86094
_cell_angle_beta   98.67973
_cell_angle_gamma  79.11157
_cell_volume       502.58915
_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
  Tl1 Tl 0.04588 0.37244 0.71348 1.00000
  Tl2 Tl 0.83389 0.60460 0.44873 1.00000
  Cd1 Cd 0.38507 0.18102 0.07957 1.00000
  Br1 Br 0.51341 0.04618 0.20656 1.00000
  Br2 Br 0.61410 0.17476 0.62151 1.00000
  Br3 Br 0.15743 0.45078 0.94531 1.00000
  Br4 Br 0.85492 0.11327 0.93705 1.00000
  Br5 Br 0.28742 0.80738 0.56679 1.00000
  Br6 Br 0.31336 0.46536 0.23782 1.00000
  Br7 Br 0.51293 0.81572 0.98921 1.00000
  Br8 Br 0.98752 0.36423 0.48871 1.00000
  Br9 Br 0.49408 0.60426 0.76526 1.00000
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