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Ce4I3Cl7

Alexandria ALEX

Alex-ID: agm005704968 · Space group: C2/m (#12)

Basic Information

Formula
Ce4I3Cl7
Alex-ID
agm005704968
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.68
ų
Cell a
4.5751
Å
Cell b
9.5676
Å
Cell c
10.0712
Å
α angle
72.11
°
β angle
76.87
°
γ angle
76.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4I3Cl7
Ce
4.00 · 28.6%
I
3.00 · 21.4%
Cl
7.00 · 50.0%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-2.0975
eV/atom
Corrected total energy
-66.5277
eV
Raw total energy
-66.5277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
34.6598
Total magnetisation
5.9343
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Ce2I5 Ce2Cl5

Computed at

2023-06-29 18:27:13.855067

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: agm005704968).

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 agm005704968
data_agm005704968
_cell_length_a     4.57510
_cell_length_b     9.56756
_cell_length_c     10.07120
_cell_angle_alpha  72.10783
_cell_angle_beta   76.87139
_cell_angle_gamma  76.16692
_cell_volume       401.67977
_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 0.66953 0.43115 0.22980 1.00000
  Ce2 Ce 0.33047 0.56885 0.77020 1.00000
  Ce3 Ce 0.89234 0.91657 0.29876 1.00000
  Ce4 Ce 0.10766 0.08343 0.70124 1.00000
  I1 I 0.31389 0.18404 0.18817 1.00000
  I2 I 0.68611 0.81596 0.81183 1.00000
  I3 I 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.31283 0.85272 0.52161 1.00000
  Cl2 Cl 0.49038 0.24898 0.77027 1.00000
  Cl3 Cl 0.83014 0.41694 0.92278 1.00000
  Cl4 Cl 0.68717 0.14728 0.47839 1.00000
  Cl5 Cl 0.16986 0.58306 0.07722 1.00000
  Cl6 Cl 0.00000 0.00000 0.00000 1.00000
  Cl7 Cl 0.50962 0.75102 0.22973 1.00000
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