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CeInCl4

Alexandria ALEX

Alex-ID: agm005759235 · Space group: C2/c (#15)

Basic Information

Formula
CeInCl4
Alex-ID
agm005759235
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
421.34
ų
Cell a
6.9163
Å
Cell b
7.5509
Å
Cell c
9.0640
Å
α angle
104.37
°
β angle
112.47
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeInCl4
Ce
2.00 · 16.7%
In
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-2.1270
eV/atom
Corrected total energy
-52.9615
eV
Raw total energy
-52.9615
eV

Electronic Structure

Indirect band gap
0.0278
eV
Direct band gap
0.0278
eV
DOS at Fermi level
17.2891
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_1066_spg15

Decomposition

Ce2InCl7 CeIn2Cl5

Computed at

2023-07-28 01:41:59.538470

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: agm005759235).

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 agm005759235
data_agm005759235
_cell_length_a     6.91631
_cell_length_b     7.55093
_cell_length_c     9.06400
_cell_angle_alpha  104.37160
_cell_angle_beta   112.46824
_cell_angle_gamma  90.01994
_cell_volume       421.33891
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  In1 In 0.72817 0.75053 0.00021 1.00000
  In2 In 0.27183 0.24947 0.99979 1.00000
  Cl1 Cl 0.49140 0.03222 0.80332 1.00000
  Cl2 Cl 0.68785 0.46759 0.19653 1.00000
  Cl3 Cl 0.50860 0.96778 0.19668 1.00000
  Cl4 Cl 0.31215 0.53241 0.80347 1.00000
  Cl5 Cl 0.87396 0.83881 0.62154 1.00000
  Cl6 Cl 0.25236 0.66111 0.37842 1.00000
  Cl7 Cl 0.12604 0.16119 0.37846 1.00000
  Cl8 Cl 0.74764 0.33889 0.62158 1.00000
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