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CeTmCl6

Alexandria ALEX

Alex-ID: agm003769552 · Space group: R-3 (#148)

Basic Information

Formula
CeTmCl6
Alex-ID
agm003769552
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
249.70
ų
Cell a
6.8094
Å
Cell b
6.8101
Å
Cell c
7.3570
Å
α angle
62.42
°
β angle
62.43
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmCl6
Ce
1.00 · 12.5%
Tm
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-2.6554
eV/atom
Corrected total energy
-39.1718
eV
Raw total energy
-39.1718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.2801
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

TmCl3 CeCl3

Computed at

2022-04-19 23:34:18.248770

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: agm003769552).

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 agm003769552
data_agm003769552
_cell_length_a     6.80942
_cell_length_b     6.81011
_cell_length_c     7.35698
_cell_angle_alpha  62.42389
_cell_angle_beta   62.43160
_cell_angle_gamma  59.99033
_cell_volume       249.69702
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.11180 0.40563 0.74222 1.00000
  Cl2 Cl 0.74037 0.11174 0.74220 1.00000
  Cl3 Cl 0.59435 0.25960 0.25789 1.00000
  Cl4 Cl 0.25963 0.88826 0.25780 1.00000
  Cl5 Cl 0.88820 0.59437 0.25778 1.00000
  Cl6 Cl 0.40565 0.74040 0.74211 1.00000
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