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CsRb(AuI2)2

Alexandria ALEX

Alex-ID: agm014657140 · Space group: I422 (#97)

Basic Information

Formula
CsRb(AuI2)2
Alex-ID
agm014657140
Elements
4
Sites
8
Space group
I422 (#97)
Crystal system
tetragonal
Volume
382.03
ų
Cell a
7.9334
Å
Cell b
7.9337
Å
Cell c
7.9364
Å
α angle
104.03
°
β angle
112.21
°
γ angle
112.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb(AuI2)2
Cs
1.00 · 12.5%
Rb
1.00 · 12.5%
Au
2.00 · 25.0%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.8199
eV/atom
Corrected total energy
-21.1381
eV
Raw total energy
-21.1381
eV

Electronic Structure

Indirect band gap
2.9887
eV
Direct band gap
2.9887
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

RbAuI2 CsAuI2

Computed at

2024-12-11 23:09:19

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: agm014657140).

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 agm014657140
data_agm014657140
_cell_length_a     7.93343
_cell_length_b     7.93370
_cell_length_c     7.93641
_cell_angle_alpha  104.02501
_cell_angle_beta   112.21236
_cell_angle_gamma  112.29661
_cell_volume       382.03050
_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 0.00031 0.50028 0.49989 1.00000
  Rb1 Rb 0.00051 0.00064 0.99991 1.00000
  Au1 Au 0.49978 0.25000 0.75025 1.00000
  Au2 Au 0.49985 0.74959 0.24985 1.00000
  I1 I 0.49906 0.04265 0.95739 1.00000
  I2 I 0.08523 0.54167 0.04249 1.00000
  I3 I 0.50081 0.45766 0.54340 1.00000
  I4 I 0.91445 0.95752 0.45682 1.00000
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