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Cs(CeI3)2

Alexandria ALEX

Alex-ID: agm097258015 · Space group: Pm (#6)

Basic Information

Formula
Cs(CeI3)2
Alex-ID
agm097258015
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
469.51
ų
Cell a
5.3786
Å
Cell b
7.7115
Å
Cell c
11.4375
Å
α angle
98.22
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(CeI3)2
Cs
1.00 · 11.1%
Ce
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-1.3178
eV/atom
Corrected total energy
-33.8847
eV
Raw total energy
-33.8847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.1292
Total magnetisation
3.0010
μB

Additional Information

Prototype ID

AB2C6_867_spg12

Decomposition

Ce2I5 Cs3CeI6 CeI2

Computed at

2025-04-07 02:50:34

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: agm097258015).

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 agm097258015
data_agm097258015
_cell_length_a     5.37857
_cell_length_b     7.71150
_cell_length_c     11.43748
_cell_angle_alpha  98.22321
_cell_angle_beta   89.99829
_cell_angle_gamma  90.01881
_cell_volume       469.51342
_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
  Cs1 Cs 0.61147 0.32633 0.89725 1.00000
  Ce1 Ce 0.61095 0.03883 0.25237 1.00000
  Ce2 Ce 0.11142 0.23976 0.46525 1.00000
  I1 I 0.61074 0.84650 0.99736 1.00000
  I2 I 0.61087 0.44503 0.39494 1.00000
  I3 I 0.11133 0.48162 0.70523 1.00000
  I4 I 0.11059 0.25316 0.16751 1.00000
  I5 I 0.61145 0.03450 0.55145 1.00000
  I6 I 0.11118 0.83428 0.31863 1.00000
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