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CsTl(CoBr3)2

Alexandria ALEX

Alex-ID: agm017243065 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsTl(CoBr3)2
Alex-ID
agm017243065
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
796.97
ų
Cell a
6.4074
Å
Cell b
8.8319
Å
Cell c
14.3753
Å
α angle
101.46
°
β angle
91.53
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl(CoBr3)2
Cs
2.00 · 10.0%
Tl
2.00 · 10.0%
Co
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.7230
eV/atom
Corrected total energy
-69.4749
eV
Raw total energy
-69.4749
eV

Electronic Structure

Indirect band gap
0.3714
eV
Direct band gap
0.3803
eV
DOS at Fermi level
-0.2750
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2D6_351_spg4

Decomposition

CsTlCoBr4 CoBr2

Computed at

2025-03-13 18:52:59

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: agm017243065).

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 agm017243065
data_agm017243065
_cell_length_a     6.40736
_cell_length_b     8.83188
_cell_length_c     14.37525
_cell_angle_alpha  101.46300
_cell_angle_beta   91.53261
_cell_angle_gamma  89.83871
_cell_volume       796.96739
_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 0.75467 0.82110 0.09358 1.00000
  Cs2 Cs 0.24533 0.17890 0.90642 1.00000
  Tl1 Tl 0.68954 0.36974 0.61190 1.00000
  Tl2 Tl 0.31046 0.63026 0.38810 1.00000
  Co1 Co 0.85958 0.32376 0.20209 1.00000
  Co2 Co 0.62817 0.84600 0.69316 1.00000
  Co3 Co 0.14042 0.67624 0.79791 1.00000
  Co4 Co 0.37183 0.15400 0.30684 1.00000
  Br1 Br 0.75468 0.23129 0.04079 1.00000
  Br2 Br 0.73216 0.10614 0.74998 1.00000
  Br3 Br 0.24532 0.76871 0.95921 1.00000
  Br4 Br 0.26784 0.89386 0.25002 1.00000
  Br5 Br 0.77125 0.58053 0.27231 1.00000
  Br6 Br 0.71937 0.71774 0.53909 1.00000
  Br7 Br 0.22875 0.41947 0.72769 1.00000
  Br8 Br 0.28063 0.28226 0.46091 1.00000
  Br9 Br 0.24125 0.31357 0.19782 1.00000
  Br10 Br 0.24935 0.84654 0.69657 1.00000
  Br11 Br 0.75875 0.68643 0.80218 1.00000
  Br12 Br 0.75065 0.15346 0.30343 1.00000
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