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Cs5BeI8

Alexandria ALEX

Alex-ID: agm006108170 · Space group: I-4 (#82)

Basic Information

Formula
Cs5BeI8
Alex-ID
agm006108170
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
843.65
ų
Cell a
10.4210
Å
Cell b
10.4210
Å
Cell c
10.4210
Å
α angle
115.76
°
β angle
97.52
°
γ angle
115.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5BeI8
Cs
5.00 · 35.7%
Be
1.00 · 7.1%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-1.1288
eV/atom
Corrected total energy
-36.2128
eV
Raw total energy
-36.2128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
16.9366
Total magnetisation
0.9571
μB

Additional Information

Prototype ID

AB5C8_73_spg82

Decomposition

CsI3 Cs3BeI5 CsI

Computed at

2023-08-11 02:17:36.238916

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: agm006108170).

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 agm006108170
data_agm006108170
_cell_length_a     10.42100
_cell_length_b     10.42100
_cell_length_c     10.42100
_cell_angle_alpha  115.75924
_cell_angle_beta   97.51724
_cell_angle_gamma  115.75892
_cell_volume       843.64966
_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 0.02529 0.42137 0.17257 1.00000
  Cs2 Cs 0.82743 0.85271 0.24880 1.00000
  Cs3 Cs 0.75120 0.57863 0.60392 1.00000
  Cs4 Cs 0.49999 0.00000 0.49999 1.00000
  Cs5 Cs 0.39608 0.14729 0.97472 1.00000
  Be1 Be 0.25000 0.50000 0.75000 1.00000
  I1 I 0.13409 0.66112 0.84406 1.00000
  I2 I 0.15594 0.29003 0.81706 1.00000
  I3 I 0.68620 0.17040 0.27293 1.00000
  I4 I 0.72707 0.41327 0.89747 1.00000
  I5 I 0.48420 0.58673 0.31380 1.00000
  I6 I 0.52703 0.70997 0.86592 1.00000
  I7 I 0.18294 0.33888 0.47297 1.00000
  I8 I 0.10253 0.82960 0.51580 1.00000
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