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CsTl3Br4

Alexandria ALEX

Alex-ID: agm006010134 · Space group: Cmmm (#65)

Basic Information

Formula
CsTl3Br4
Alex-ID
agm006010134
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
329.49
ų
Cell a
4.9047
Å
Cell b
8.4459
Å
Cell c
8.4459
Å
α angle
70.35
°
β angle
90.17
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl3Br4
Cs
1.00 · 12.5%
Tl
3.00 · 37.5%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.0835
eV/atom
Corrected total energy
-23.3150
eV
Raw total energy
-23.3150
eV

Electronic Structure

Indirect band gap
2.7248
eV
Direct band gap
2.7248
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

TlBr CsBr

Computed at

2023-09-14 21:03:44.938344

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: agm006010134).

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 agm006010134
data_agm006010134
_cell_length_a     4.90469
_cell_length_b     8.44586
_cell_length_c     8.44586
_cell_angle_alpha  70.35269
_cell_angle_beta   90.17014
_cell_angle_gamma  90.17014
_cell_volume       329.49295
_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 0.49997 0.50019 0.99989 1.00000
  Tl1 Tl 0.49997 0.00015 0.49994 1.00000
  Tl2 Tl 0.99983 0.00015 0.99994 1.00000
  Tl3 Tl 0.00010 0.50015 0.49992 1.00000
  Br1 Br 0.99997 0.76448 0.73562 1.00000
  Br2 Br 0.50060 0.75646 0.25660 1.00000
  Br3 Br 0.99997 0.23587 0.26422 1.00000
  Br4 Br 0.49923 0.24348 0.74363 1.00000
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