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RbCuICl

Alexandria ALEX

Alex-ID: agm005180643 · Space group: P3m1 (#156)

Basic Information

Formula
RbCuICl
Alex-ID
agm005180643
Elements
4
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
133.42
ų
Cell a
4.5279
Å
Cell b
4.5218
Å
Cell c
7.5278
Å
α angle
89.88
°
β angle
90.00
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCuICl
Rb
1.00 · 25.0%
Cu
1.00 · 25.0%
I
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-1.0874
eV/atom
Corrected total energy
-12.2810
eV
Raw total energy
-12.2810
eV

Electronic Structure

Indirect band gap
1.4424
eV
Direct band gap
1.4424
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_53_spg156

Decomposition

Cu3I4 RbCl Cu

Computed at

2022-07-10 10:51:31.686118

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: agm005180643).

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 agm005180643
data_agm005180643
_cell_length_a     4.52794
_cell_length_b     4.52177
_cell_length_c     7.52778
_cell_angle_alpha  89.87645
_cell_angle_beta   90.00000
_cell_angle_gamma  120.04514
_cell_volume       133.41587
_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
  Rb1 Rb 0.90386 0.80772 0.71089 1.00000
  Cu1 Cu 0.24084 0.48169 0.24338 1.00000
  I1 I 0.57261 0.14522 0.34659 1.00000
  Cl1 Cl 0.23702 0.47404 0.93827 1.00000
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