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Ce4GaCl5

Alexandria ALEX

Alex-ID: agm006123740 · Space group: C2/m (#12)

Basic Information

Formula
Ce4GaCl5
Alex-ID
agm006123740
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.96
ų
Cell a
4.0217
Å
Cell b
7.1586
Å
Cell c
9.6916
Å
α angle
100.72
°
β angle
101.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4GaCl5
Ce
4.00 · 40.0%
Ga
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-1.7987
eV/atom
Corrected total energy
-51.0214
eV
Raw total energy
-51.0214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
24.1600
Total magnetisation
4.2710
μB

Additional Information

Prototype ID

AB4C5_171_spg12

Decomposition

Ce2Cl5 Ce2Ga

Computed at

2023-10-11 00:20:53

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: agm006123740).

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 agm006123740
data_agm006123740
_cell_length_a     4.02167
_cell_length_b     7.15856
_cell_length_c     9.69162
_cell_angle_alpha  100.72287
_cell_angle_beta   101.97482
_cell_angle_gamma  90.00000
_cell_volume       267.96202
_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 0.62799 0.31148 0.25598 1.00000
  Ce2 Ce 0.06380 0.77838 0.12759 1.00000
  Ce3 Ce 0.37201 0.68852 0.74402 1.00000
  Ce4 Ce 0.93620 0.22162 0.87241 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.18106 0.09054 0.36212 1.00000
  Cl2 Cl 0.18670 0.59229 0.37339 1.00000
  Cl3 Cl 0.81330 0.40771 0.62661 1.00000
  Cl4 Cl 0.50000 0.50000 0.00000 1.00000
  Cl5 Cl 0.81894 0.90946 0.63788 1.00000
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