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Rb3Au2(I2Br)2

Alexandria ALEX

Alex-ID: agm004489873 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb3Au2(I2Br)2
Alex-ID
agm004489873
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
464.10
ų
Cell a
5.6056
Å
Cell b
5.6056
Å
Cell c
15.2924
Å
α angle
100.56
°
β angle
100.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Au2(I2Br)2
Rb
3.00 · 27.3%
Au
2.00 · 18.2%
I
4.00 · 36.4%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.8722
eV/atom
Corrected total energy
-28.5978
eV
Raw total energy
-28.5978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

AuI RbAuI3 RbBr

Computed at

2022-06-17 18:04:28.157466

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: agm004489873).

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 agm004489873
data_agm004489873
_cell_length_a     5.60557
_cell_length_b     5.60557
_cell_length_c     15.29239
_cell_angle_alpha  100.56085
_cell_angle_beta   100.56085
_cell_angle_gamma  90.00000
_cell_volume       464.10095
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.18576 0.18575 0.37151 1.00000
  Rb3 Rb 0.81424 0.81425 0.62849 1.00000
  Au1 Au 0.39785 0.39785 0.79569 1.00000
  Au2 Au 0.60215 0.60215 0.20431 1.00000
  I1 I 0.41379 0.91379 0.82757 1.00000
  I2 I 0.91379 0.41379 0.82757 1.00000
  I3 I 0.08621 0.58621 0.17243 1.00000
  I4 I 0.58621 0.08621 0.17243 1.00000
  Br1 Br 0.30077 0.30077 0.60153 1.00000
  Br2 Br 0.69923 0.69923 0.39847 1.00000
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