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Ce4TmCl8

Alexandria ALEX

Alex-ID: agm097367219 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4TmCl8
Alex-ID
agm097367219
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
338.91
ų
Cell a
7.2428
Å
Cell b
7.2427
Å
Cell c
7.4601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TmCl8
Ce
4.00 · 30.8%
Tm
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2299
eV/atom
Corrected total energy
-67.2265
eV
Raw total energy
-67.2265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
20.0897
Total magnetisation
4.4677
μB

Additional Information

Prototype ID

AB4C8_1199_spg1

Decomposition

Ce4TmCl8

Computed at

2025-06-20 23:16:20

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: agm097367219).

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 agm097367219
data_agm097367219
_cell_length_a     7.24281
_cell_length_b     7.24266
_cell_length_c     7.46011
_cell_angle_alpha  90.00493
_cell_angle_beta   89.99551
_cell_angle_gamma  120.00041
_cell_volume       338.90602
_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 0.00127 0.99874 0.00002 1.00000
  Ce2 Ce 0.00125 0.49873 0.00002 1.00000
  Ce3 Ce 0.50127 0.99875 0.00002 1.00000
  Ce4 Ce 0.50125 0.49875 0.00001 1.00000
  Tm1 Tm 0.00128 0.99872 0.50001 1.00000
  Cl1 Cl 0.83669 0.66967 0.28110 1.00000
  Cl2 Cl 0.83676 0.16328 0.28110 1.00000
  Cl3 Cl 0.33456 0.66540 0.26125 1.00000
  Cl4 Cl 0.33032 0.16332 0.28110 1.00000
  Cl5 Cl 0.67222 0.83421 0.71893 1.00000
  Cl6 Cl 0.66794 0.33210 0.73878 1.00000
  Cl7 Cl 0.16579 0.83418 0.71895 1.00000
  Cl8 Cl 0.16577 0.32779 0.71894 1.00000
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