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CeI4

Alexandria ALEX

Alex-ID: agm010134603 · Space group: C2/c (#15)

Basic Information

Formula
CeI4
Alex-ID
agm010134603
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
520.70
ų
Cell a
8.6483
Å
Cell b
8.6483
Å
Cell c
7.8208
Å
α angle
91.03
°
β angle
88.97
°
γ angle
117.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeI4
Ce
2.00 · 20.0%
I
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1098
eV/atom
Corrected total energy
-35.3668
eV
Raw total energy
-35.3668
eV

Electronic Structure

Indirect band gap
0.6675
eV
Direct band gap
0.6714
eV
DOS at Fermi level
-1.5808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_21_spg43

Decomposition

CeI4

Computed at

2025-01-26 04:19:57

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: agm010134603).

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 agm010134603
data_agm010134603
_cell_length_a     8.64832
_cell_length_b     8.64832
_cell_length_c     7.82075
_cell_angle_alpha  91.02800
_cell_angle_beta   88.97200
_cell_angle_gamma  117.07946
_cell_volume       520.70177
_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 0.14184 0.14184 0.75000 1.00000
  Ce2 Ce 0.85816 0.85816 0.25000 1.00000
  I1 I 0.22829 0.99828 0.07487 1.00000
  I2 I 0.99828 0.22829 0.42513 1.00000
  I3 I 0.77171 0.00172 0.92513 1.00000
  I4 I 0.00172 0.77171 0.57487 1.00000
  I5 I 0.23132 0.48692 0.88554 1.00000
  I6 I 0.48692 0.23132 0.61446 1.00000
  I7 I 0.76868 0.51308 0.11446 1.00000
  I8 I 0.51308 0.76868 0.38554 1.00000
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