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Ce5(Tl2In)2

Alexandria ALEX

Alex-ID: agm005684026 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(Tl2In)2
Alex-ID
agm005684026
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.27
ų
Cell a
6.1534
Å
Cell b
6.1534
Å
Cell c
10.2747
Å
α angle
64.66
°
β angle
64.66
°
γ angle
72.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(Tl2In)2
Ce
5.00 · 45.5%
Tl
4.00 · 36.4%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.1828
eV/atom
Corrected total energy
-46.6849
eV
Raw total energy
-46.6849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
31.8425
Total magnetisation
5.8154
μB

Additional Information

Prototype ID

A2B4C5_897_spg12

Decomposition

Ce2TlIn CeTl3 CeTl

Computed at

2023-06-21 18:14:50.880680

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: agm005684026).

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 agm005684026
data_agm005684026
_cell_length_a     6.15339
_cell_length_b     6.15338
_cell_length_c     10.27473
_cell_angle_alpha  64.66249
_cell_angle_beta   64.66247
_cell_angle_gamma  72.27852
_cell_volume       314.27353
_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 0.73945 0.27442 0.75919 1.00000
  Ce2 Ce 0.26055 0.72558 0.24081 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.27442 0.73945 0.75919 1.00000
  Ce5 Ce 0.72558 0.26055 0.24081 1.00000
  Tl1 Tl 0.32220 0.32220 0.56642 1.00000
  Tl2 Tl 0.67780 0.67780 0.43358 1.00000
  Tl3 Tl 0.69404 0.69404 0.88373 1.00000
  Tl4 Tl 0.30596 0.30596 0.11627 1.00000
  In1 In 0.17056 0.17056 0.91261 1.00000
  In2 In 0.82944 0.82944 0.08739 1.00000
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