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Cs8Ag6I

Alexandria ALEX

Alex-ID: agm073003276 · Space group: R-3 (#148)

Basic Information

Formula
Cs8Ag6I
Alex-ID
agm073003276
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
855.64
ų
Cell a
9.4936
Å
Cell b
9.4936
Å
Cell c
9.4936
Å
α angle
89.78
°
β angle
89.78
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Ag6I
Cs
8.00 · 53.3%
Ag
6.00 · 40.0%
I
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.1101
eV/atom
Corrected total energy
-27.1601
eV
Raw total energy
-27.1601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

Cs Ag CsI

Computed at

2024-10-04 23:12:17.274810

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: agm073003276).

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 agm073003276
data_agm073003276
_cell_length_a     9.49365
_cell_length_b     9.49365
_cell_length_c     9.49365
_cell_angle_alpha  89.78196
_cell_angle_beta   89.78196
_cell_angle_gamma  89.78196
_cell_volume       855.63762
_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 0.23282 0.23282 0.23282 1.00000
  Cs2 Cs 0.76718 0.76718 0.76718 1.00000
  Cs3 Cs 0.72449 0.09228 0.36836 1.00000
  Cs4 Cs 0.36836 0.72449 0.09228 1.00000
  Cs5 Cs 0.09228 0.36836 0.72449 1.00000
  Cs6 Cs 0.27551 0.90772 0.63164 1.00000
  Cs7 Cs 0.63164 0.27551 0.90772 1.00000
  Cs8 Cs 0.90772 0.63164 0.27551 1.00000
  Ag1 Ag 0.29499 0.55553 0.43648 1.00000
  Ag2 Ag 0.43648 0.29499 0.55553 1.00000
  Ag3 Ag 0.55553 0.43648 0.29499 1.00000
  Ag4 Ag 0.70501 0.44447 0.56352 1.00000
  Ag5 Ag 0.56352 0.70501 0.44447 1.00000
  Ag6 Ag 0.44447 0.56352 0.70501 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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