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HEAS Data Platform · Materials Science Database

Tl3Co5Br12

Alexandria ALEX

Alex-ID: agm001252016 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Tl3Co5Br12
Alex-ID
agm001252016
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,333.15
ų
Cell a
14.4718
Å
Cell b
14.4718
Å
Cell c
14.4718
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Co5Br12
Tl
12.00 · 15.0%
Co
20.00 · 25.0%
Br
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.3838
eV/atom
Corrected total energy
-281.8744
eV
Raw total energy
-281.8744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
54.1576
Total magnetisation
56.0001
μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

CoBr2 Tl2CoBr4 Co

Computed at

2021-07-03 01:25:58.725008

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: agm001252016).

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 agm001252016
data_agm001252016
_cell_length_a     14.47177
_cell_length_b     14.47177
_cell_length_c     14.47177
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2333.15353
_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 0.75000 0.37500 0.12500 1.00000
  Tl2 Tl 0.87500 0.75000 0.12500 1.00000
  Tl3 Tl 0.37500 0.75000 0.62500 1.00000
  Tl4 Tl 0.25000 0.12500 0.37500 1.00000
  Tl5 Tl 0.87500 0.12500 0.25000 1.00000
  Tl6 Tl 0.37500 0.62500 0.25000 1.00000
  Tl7 Tl 0.62500 0.37500 0.75000 1.00000
  Tl8 Tl 0.12500 0.87500 0.75000 1.00000
  Tl9 Tl 0.75000 0.87500 0.62500 1.00000
  Tl10 Tl 0.62500 0.25000 0.37500 1.00000
  Tl11 Tl 0.12500 0.25000 0.87500 1.00000
  Tl12 Tl 0.25000 0.62500 0.87500 1.00000
  Co1 Co 0.12500 0.37500 0.25000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.37500 0.25000 0.12500 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.50000 0.50000 0.00000 1.00000
  Co7 Co 0.12500 0.75000 0.37500 1.00000
  Co8 Co 0.75000 0.12500 0.87500 1.00000
  Co9 Co 0.75000 0.62500 0.37500 1.00000
  Co10 Co 0.37500 0.12500 0.75000 1.00000
  Co11 Co 0.62500 0.87500 0.25000 1.00000
  Co12 Co 0.50000 0.50000 0.50000 1.00000
  Co13 Co 0.50000 0.00000 0.00000 1.00000
  Co14 Co 0.00000 0.00000 0.50000 1.00000
  Co15 Co 0.25000 0.37500 0.62500 1.00000
  Co16 Co 0.25000 0.87500 0.12500 1.00000
  Co17 Co 0.00000 0.50000 0.50000 1.00000
  Co18 Co 0.87500 0.25000 0.62500 1.00000
  Co19 Co 0.62500 0.75000 0.87500 1.00000
  Co20 Co 0.87500 0.62500 0.75000 1.00000
  Br1 Br 0.69466 0.10870 0.01241 1.00000
  Br2 Br 0.31774 0.51241 0.40370 1.00000
  Br3 Br 0.98759 0.39130 0.30534 1.00000
  Br4 Br 0.51241 0.19466 0.10870 1.00000
  Br5 Br 0.58596 0.69466 0.68226 1.00000
  Br6 Br 0.98759 0.59630 0.18226 1.00000
  Br7 Br 0.31774 0.80534 0.41404 1.00000
  Br8 Br 0.09630 0.91404 0.10870 1.00000
  Br9 Br 0.59630 0.98759 0.68226 1.00000
  Br10 Br 0.69466 0.58596 0.18226 1.00000
  Br11 Br 0.80534 0.48759 0.39130 1.00000
  Br12 Br 0.81774 0.90370 0.01241 1.00000
  Br13 Br 0.10870 0.69466 0.51241 1.00000
  Br14 Br 0.39130 0.40370 0.08596 1.00000
  Br15 Br 0.08596 0.90370 0.39130 1.00000
  Br16 Br 0.41404 0.10870 0.59630 1.00000
  Br17 Br 0.08596 0.18226 0.19466 1.00000
  Br18 Br 0.48759 0.68226 0.09630 1.00000
  Br19 Br 0.81774 0.91404 0.30534 1.00000
  Br20 Br 0.10870 0.41404 0.09630 1.00000
  Br21 Br 0.39130 0.98759 0.80534 1.00000
  Br22 Br 0.59630 0.60870 0.41404 1.00000
  Br23 Br 0.90370 0.81774 0.51241 1.00000
  Br24 Br 0.80534 0.31774 0.91404 1.00000
  Br25 Br 0.40370 0.39130 0.58596 1.00000
  Br26 Br 0.09630 0.18226 0.48759 1.00000
  Br27 Br 0.19466 0.68226 0.08596 1.00000
  Br28 Br 0.18226 0.08596 0.69466 1.00000
  Br29 Br 0.60870 0.01241 0.19466 1.00000
  Br30 Br 0.89130 0.58596 0.90370 1.00000
  Br31 Br 0.51241 0.31774 0.90370 1.00000
  Br32 Br 0.58596 0.89130 0.40370 1.00000
  Br33 Br 0.91404 0.81774 0.80534 1.00000
  Br34 Br 0.91404 0.09630 0.60870 1.00000
  Br35 Br 0.89130 0.30534 0.48759 1.00000
  Br36 Br 0.18226 0.09630 0.98759 1.00000
  Br37 Br 0.60870 0.59630 0.91404 1.00000
  Br38 Br 0.40370 0.01241 0.31774 1.00000
  Br39 Br 0.30534 0.41404 0.81774 1.00000
  Br40 Br 0.19466 0.51241 0.60870 1.00000
  Br41 Br 0.90370 0.08596 0.89130 1.00000
  Br42 Br 0.68226 0.19466 0.58596 1.00000
  Br43 Br 0.48759 0.80534 0.89130 1.00000
  Br44 Br 0.01241 0.40370 0.81774 1.00000
  Br45 Br 0.41404 0.30534 0.31774 1.00000
  Br46 Br 0.01241 0.60870 0.69466 1.00000
  Br47 Br 0.68226 0.48759 0.59630 1.00000
  Br48 Br 0.30534 0.89130 0.98759 1.00000
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