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Ce4C2Cl

Alexandria ALEX

Alex-ID: agm005915840 · Space group: R-3m (#166)

Basic Information

Formula
Ce4C2Cl
Alex-ID
agm005915840
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.63
ų
Cell a
3.5917
Å
Cell b
3.5917
Å
Cell c
13.8187
Å
α angle
82.53
°
β angle
82.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4C2Cl
C
2.00 · 28.6%
Ce
4.00 · 57.1%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.6903
eV/atom
Corrected total energy
-48.2691
eV
Raw total energy
-48.2691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
14.0164
Total magnetisation
2.4271
μB

Additional Information

Prototype ID

AB2C4_167_spg166

Decomposition

Ce2C2Cl Ce

Computed at

2023-09-05 00:50:28

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: agm005915840).

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 agm005915840
data_agm005915840
_cell_length_a     3.59168
_cell_length_b     3.59168
_cell_length_c     13.81867
_cell_angle_alpha  82.53286
_cell_angle_beta   82.53286
_cell_angle_gamma  60.00000
_cell_volume       152.63193
_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
  C1 C 0.42224 0.42224 0.73327 1.00000
  C2 C 0.57776 0.57776 0.26673 1.00000
  Ce1 Ce 0.12286 0.12286 0.63141 1.00000
  Ce2 Ce 0.27924 0.27924 0.16228 1.00000
  Ce3 Ce 0.72076 0.72076 0.83772 1.00000
  Ce4 Ce 0.87714 0.87714 0.36859 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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