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Ce5As4Cl

Alexandria ALEX

Alex-ID: agm059673672 · Space group: C2/m (#12)

Basic Information

Formula
Ce5As4Cl
Alex-ID
agm059673672
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.77
ų
Cell a
7.2573
Å
Cell b
7.2573
Å
Cell c
10.2623
Å
α angle
62.04
°
β angle
117.96
°
γ angle
146.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5As4Cl
Ce
5.00 · 50.0%
As
4.00 · 40.0%
Cl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.5193
eV/atom
Corrected total energy
-64.7144
eV
Raw total energy
-64.7144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
27.2971
Total magnetisation
4.1966
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Ce6As5Cl Ce2AsCl2 Ce

Computed at

2025-03-02 09:01:02

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: agm059673672).

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 agm059673672
data_agm059673672
_cell_length_a     7.25732
_cell_length_b     7.25732
_cell_length_c     10.26228
_cell_angle_alpha  62.04122
_cell_angle_beta   117.95878
_cell_angle_gamma  146.25171
_cell_volume       261.76613
_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 0.20264 0.79736 0.80311 1.00000
  Ce2 Ce 0.79736 0.20264 0.19689 1.00000
  Ce3 Ce 0.39830 0.60170 0.60202 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Ce5 Ce 0.60170 0.39830 0.39798 1.00000
  As1 As 0.59963 0.40037 0.89798 1.00000
  As2 As 0.20041 0.79959 0.30148 1.00000
  As3 As 0.79959 0.20041 0.69852 1.00000
  As4 As 0.40037 0.59963 0.10202 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
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