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RbCdCuI4

Alexandria ALEX

Alex-ID: agm078317668 · Space group: I-4 (#82)

Basic Information

Formula
RbCdCuI4
Alex-ID
agm078317668
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
313.68
ų
Cell a
7.4819
Å
Cell b
7.4819
Å
Cell c
7.4819
Å
α angle
115.26
°
β angle
115.26
°
γ angle
98.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdCuI4
Rb
1.00 · 14.3%
Cd
1.00 · 14.3%
Cu
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.7037
eV/atom
Corrected total energy
-17.1773
eV
Raw total energy
-17.1773
eV

Electronic Structure

Indirect band gap
1.5874
eV
Direct band gap
1.5874
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1150
μB

Additional Information

Prototype ID

ABCD4_262_spg1

Decomposition

Rb2CdI4 CdI2 Cu Cu3I4

Computed at

2025-01-09 07:19:31

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: agm078317668).

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 agm078317668
data_agm078317668
_cell_length_a     7.48185
_cell_length_b     7.48185
_cell_length_c     7.48185
_cell_angle_alpha  115.26361
_cell_angle_beta   115.26361
_cell_angle_gamma  98.42025
_cell_volume       313.67508
_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 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  I1 I 0.60894 0.06681 0.89031 1.00000
  I2 I 0.93319 0.82349 0.54212 1.00000
  I3 I 0.17651 0.71863 0.10969 1.00000
  I4 I 0.28137 0.39106 0.45788 1.00000
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