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CsCeCuI6

Alexandria ALEX

Alex-ID: agm005089271 · Space group: C2 (#5)

Basic Information

Formula
CsCeCuI6
Alex-ID
agm005089271
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
448.68
ų
Cell a
8.0017
Å
Cell b
8.0079
Å
Cell c
8.6261
Å
α angle
93.31
°
β angle
86.85
°
γ angle
54.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCeCuI6
Cs
1.00 · 11.1%
Ce
1.00 · 11.1%
Cu
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.0218
eV/atom
Corrected total energy
-29.4473
eV
Raw total energy
-29.4473
eV

Electronic Structure

Indirect band gap
0.2938
eV
Direct band gap
0.2964
eV
DOS at Fermi level
1.7998
Total magnetisation
0.0551
μB

Additional Information

Prototype ID

ABCD6_145_spg5

Decomposition

Ce(CuI3)2 Cs2CeI6

Computed at

2022-12-15 02:19:35.844526

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: agm005089271).

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 agm005089271
data_agm005089271
_cell_length_a     8.00169
_cell_length_b     8.00791
_cell_length_c     8.62606
_cell_angle_alpha  93.31242
_cell_angle_beta   86.85357
_cell_angle_gamma  54.87438
_cell_volume       448.68235
_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 0.94708 0.94960 0.00040 1.00000
  Ce1 Ce 0.66403 0.66388 0.49995 1.00000
  Cu1 Cu 0.40739 0.40697 0.50014 1.00000
  I1 I 0.95244 0.40804 0.21235 1.00000
  I2 I 0.40747 0.95218 0.78746 1.00000
  I3 I 0.69396 0.32476 0.67300 1.00000
  I4 I 0.04764 0.55530 0.65854 1.00000
  I5 I 0.32544 0.69195 0.32619 1.00000
  I6 I 0.55432 0.04737 0.34186 1.00000
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