Navigation

HEAS Data Platform · Materials Science Database

CsNa(TlBr2)2

Alexandria ALEX

Alex-ID: agm004775868 · Space group: P2/m (#10)

Basic Information

Formula
CsNa(TlBr2)2
Alex-ID
agm004775868
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
312.39
ų
Cell a
4.8067
Å
Cell b
8.2640
Å
Cell c
8.3435
Å
α angle
70.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa(TlBr2)2
Cs
1.00 · 12.5%
Na
1.00 · 12.5%
Tl
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-1.2208
eV/atom
Corrected total energy
-23.3656
eV
Raw total energy
-23.3656
eV

Electronic Structure

Indirect band gap
2.7474
eV
Direct band gap
2.8011
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NaBr CsBr TlBr

Computed at

2022-07-17 08:05:45.177735

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: agm004775868).

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 agm004775868
data_agm004775868
_cell_length_a     4.80672
_cell_length_b     8.26402
_cell_length_c     8.34350
_cell_angle_alpha  70.48795
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99967
_cell_volume       312.39378
_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 0.50000 0.50000 1.00000 1.00000
  Na1 Na 0.00000 0.49999 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 1.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.74455 0.71638 1.00000
  Br2 Br 1.00000 0.25545 0.28362 1.00000
  Br3 Br 0.50000 0.74549 0.26754 1.00000
  Br4 Br 0.50000 0.25451 0.73246 1.00000
Get direct link