Navigation

HEAS Data Platform · Materials Science Database

Tl2Cd(BrF)2

Alexandria ALEX

Alex-ID: agm017246172 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Cd(BrF)2
Alex-ID
agm017246172
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.85
ų
Cell a
7.7158
Å
Cell b
7.7158
Å
Cell c
8.0616
Å
α angle
52.96
°
β angle
127.04
°
γ angle
149.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cd(BrF)2
Tl
2.00 · 28.6%
Cd
1.00 · 14.3%
Br
2.00 · 28.6%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5654
eV/atom
Corrected total energy
-22.8007
eV
Raw total energy
-22.8007
eV

Electronic Structure

Indirect band gap
3.0665
eV
Direct band gap
3.1053
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Tl2Cd(BrF)2

Computed at

2025-01-20 18:33:19

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: agm017246172).

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 agm017246172
data_agm017246172
_cell_length_a     7.71579
_cell_length_b     7.71579
_cell_length_c     8.06162
_cell_angle_alpha  52.96152
_cell_angle_beta   127.03848
_cell_angle_gamma  149.01643
_cell_volume       192.85470
_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 0.18588 0.81412 0.63516 1.00000
  Tl2 Tl 0.81412 0.18588 0.36484 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.55388 0.44612 0.83386 1.00000
  Br2 Br 0.44612 0.55388 0.16614 1.00000
  F1 F 0.18443 0.81557 0.30243 1.00000
  F2 F 0.81557 0.18443 0.69757 1.00000
Get direct link