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Ce6TlIn5

Alexandria ALEX

Alex-ID: agm014764752 · Space group: Cmmm (#65)

Basic Information

Formula
Ce6TlIn5
Alex-ID
agm014764752
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
327.95
ų
Cell a
7.5821
Å
Cell b
7.5821
Å
Cell c
9.5022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6TlIn5
Ce
6.00 · 50.0%
Tl
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.3308
eV/atom
Corrected total energy
-55.7871
eV
Raw total energy
-55.7871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
32.8020
Total magnetisation
6.2765
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ce2TlIn CeIn

Computed at

2025-01-04 10:24:03

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: agm014764752).

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 agm014764752
data_agm014764752
_cell_length_a     7.58208
_cell_length_b     7.58208
_cell_length_c     9.50215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10392
_cell_volume       327.95481
_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 0.66681 0.33319 0.75105 1.00000
  Ce2 Ce 0.66681 0.33319 0.24895 1.00000
  Ce3 Ce 0.00000 0.00000 0.24946 1.00000
  Ce4 Ce 0.00000 0.00000 0.75054 1.00000
  Ce5 Ce 0.33319 0.66681 0.75105 1.00000
  Ce6 Ce 0.33319 0.66681 0.24895 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  In1 In 0.83344 0.16656 0.00000 1.00000
  In2 In 0.16922 0.83078 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.83078 0.16922 0.50000 1.00000
  In5 In 0.16656 0.83344 0.00000 1.00000
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