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Ce5Tl5Co2

Alexandria ALEX

Alex-ID: agm003374533 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Tl5Co2
Alex-ID
agm003374533
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.86
ų
Cell a
4.9946
Å
Cell b
6.3193
Å
Cell c
11.2393
Å
α angle
100.11
°
β angle
90.00
°
γ angle
113.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Tl5Co2
Ce
5.00 · 41.7%
Tl
5.00 · 41.7%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.1695
eV/atom
Corrected total energy
-57.7829
eV
Raw total energy
-57.7829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
24.3775
Total magnetisation
2.4464
μB

Additional Information

Prototype ID

A2B5C5_52_spg12

Decomposition

Ce3(TlCo)2 CeTl CeTl3

Computed at

2022-02-08 18:05:13.598342

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: agm003374533).

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 agm003374533
data_agm003374533
_cell_length_a     4.99463
_cell_length_b     6.31931
_cell_length_c     11.23926
_cell_angle_alpha  100.11198
_cell_angle_beta   90.00000
_cell_angle_gamma  113.27769
_cell_volume       319.85727
_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
  Ce1 Ce 0.07882 0.15763 0.33162 1.00000
  Ce2 Ce 0.66271 0.32542 0.86246 1.00000
  Ce3 Ce 0.33729 0.67458 0.13754 1.00000
  Ce4 Ce 0.92118 0.84237 0.66838 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.63128 0.26255 0.15160 1.00000
  Tl3 Tl 0.80748 0.61497 0.38410 1.00000
  Tl4 Tl 0.19252 0.38503 0.61590 1.00000
  Tl5 Tl 0.36872 0.73745 0.84840 1.00000
  Co1 Co 0.13722 0.27445 0.86278 1.00000
  Co2 Co 0.86278 0.72555 0.13722 1.00000
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