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Ce(HI3)2

Alexandria ALEX

Alex-ID: agm005685608 · Space group: C2/c (#15)

Basic Information

Formula
Ce(HI3)2
Alex-ID
agm005685608
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
819.19
ų
Cell a
7.5605
Å
Cell b
10.4731
Å
Cell c
10.4731
Å
α angle
81.16
°
β angle
88.95
°
γ angle
88.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(HI3)2
Ce
2.00 · 11.1%
H
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-0.6304
eV/atom
Corrected total energy
-54.7756
eV
Raw total energy
-54.7756
eV

Electronic Structure

Indirect band gap
0.6720
eV
Direct band gap
0.6726
eV
DOS at Fermi level
-1.9269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1189_spg15

Decomposition

CeI4 H6I I

Computed at

2023-07-12 19:29:22.275899

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: agm005685608).

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 agm005685608
data_agm005685608
_cell_length_a     7.56054
_cell_length_b     10.47311
_cell_length_c     10.47311
_cell_angle_alpha  81.15727
_cell_angle_beta   88.95393
_cell_angle_gamma  88.95392
_cell_volume       819.19215
_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 0.25000 0.09818 0.90182 1.00000
  Ce2 Ce 0.75000 0.90182 0.09818 1.00000
  H1 H 0.01071 0.61653 0.66125 1.00000
  H2 H 0.48929 0.33875 0.38347 1.00000
  H3 H 0.98929 0.38347 0.33875 1.00000
  H4 H 0.51071 0.66125 0.61653 1.00000
  I1 I 0.33157 0.72948 0.54768 1.00000
  I2 I 0.16843 0.45232 0.27052 1.00000
  I3 I 0.66843 0.27052 0.45232 1.00000
  I4 I 0.83157 0.54768 0.72948 1.00000
  I5 I 0.88412 0.87629 0.35973 1.00000
  I6 I 0.61588 0.64027 0.12371 1.00000
  I7 I 0.11588 0.12371 0.64027 1.00000
  I8 I 0.38412 0.35973 0.87629 1.00000
  I9 I 0.08963 0.81900 0.96392 1.00000
  I10 I 0.41037 0.03608 0.18100 1.00000
  I11 I 0.91037 0.18100 0.03608 1.00000
  I12 I 0.58963 0.96392 0.81900 1.00000
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