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Co4Te8Br

Alexandria ALEX

Alex-ID: agm060050145 · Space group: C2/m (#12)

Basic Information

Formula
Co4Te8Br
Alex-ID
agm060050145
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.46
ų
Cell a
8.6163
Å
Cell b
8.6163
Å
Cell c
11.3628
Å
α angle
56.70
°
β angle
56.70
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Te8Br
Co
4.00 · 30.8%
Te
8.00 · 61.5%
Br
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2202
eV/atom
Corrected total energy
-58.1644
eV
Raw total energy
-58.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1_spg8

Decomposition

Co4Te8Br

Computed at

2024-10-03 15:57:42.050502

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: agm060050145).

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 agm060050145
data_agm060050145
_cell_length_a     8.61627
_cell_length_b     8.61627
_cell_length_c     11.36282
_cell_angle_alpha  56.70373
_cell_angle_beta   56.70373
_cell_angle_gamma  25.80660
_cell_volume       303.45940
_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
  Co1 Co 0.36443 0.36443 0.45813 1.00000
  Co2 Co 0.84868 0.84868 0.82474 1.00000
  Co3 Co 0.15132 0.15132 0.17526 1.00000
  Co4 Co 0.63557 0.63557 0.54187 1.00000
  Te1 Te 0.10517 0.10517 0.42715 1.00000
  Te2 Te 0.53551 0.53551 0.22734 1.00000
  Te3 Te 0.46449 0.46449 0.77266 1.00000
  Te4 Te 0.89483 0.89483 0.57285 1.00000
  Te5 Te 0.81787 0.81787 0.35588 1.00000
  Te6 Te 0.22686 0.22686 0.90550 1.00000
  Te7 Te 0.18213 0.18213 0.64412 1.00000
  Te8 Te 0.77314 0.77314 0.09450 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
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