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Ce6Tl2CN

Alexandria ALEX

Alex-ID: agm057235874 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ce6Tl2CN
Alex-ID
agm057235874
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
244.55
ų
Cell a
7.0193
Å
Cell b
7.0193
Å
Cell c
7.0193
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Tl2CN
Ce
6.00 · 60.0%
Tl
2.00 · 20.0%
C
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5637
eV/atom
Corrected total energy
-63.1490
eV
Raw total energy
-63.1490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5984
Total magnetisation
4.4462
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Ce6Tl2CN

Computed at

2025-02-27 03:06:30

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: agm057235874).

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 agm057235874
data_agm057235874
_cell_length_a     7.01932
_cell_length_b     7.01932
_cell_length_c     7.01932
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       244.55101
_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 0.25116 0.25116 0.74884 1.00000
  Ce2 Ce 0.74884 0.74884 0.25116 1.00000
  Ce3 Ce 0.74884 0.25116 0.25116 1.00000
  Ce4 Ce 0.25116 0.74884 0.25116 1.00000
  Ce5 Ce 0.74884 0.25116 0.74884 1.00000
  Ce6 Ce 0.25116 0.74884 0.74884 1.00000
  Tl1 Tl 0.25000 0.25000 0.25000 1.00000
  Tl2 Tl 0.75000 0.75000 0.75000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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