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Rb3Tl(AuI3)2

Alexandria ALEX

Alex-ID: agm004666972 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb3Tl(AuI3)2
Alex-ID
agm004666972
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
704.28
ų
Cell a
9.2030
Å
Cell b
9.2030
Å
Cell c
9.6018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl(AuI3)2
Rb
3.00 · 25.0%
Tl
1.00 · 8.3%
Au
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.7689
eV/atom
Corrected total energy
-30.3507
eV
Raw total energy
-30.3507
eV

Electronic Structure

Indirect band gap
1.4965
eV
Direct band gap
1.6925
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_170_spg164

Decomposition

RbAuI2 RbI TlI

Computed at

2022-06-28 22:44:11.654043

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: agm004666972).

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 agm004666972
data_agm004666972
_cell_length_a     9.20305
_cell_length_b     9.20305
_cell_length_c     9.60182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       704.28344
_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 0.33333 0.66667 0.62706 1.00000
  Rb2 Rb 0.66667 0.33333 0.37294 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.66667 0.33333 0.73854 1.00000
  Au2 Au 0.33333 0.66667 0.26146 1.00000
  I1 I 0.67294 0.83647 0.27392 1.00000
  I2 I 0.16353 0.32706 0.27392 1.00000
  I3 I 0.16353 0.83647 0.27392 1.00000
  I4 I 0.83647 0.67294 0.72608 1.00000
  I5 I 0.32706 0.16353 0.72608 1.00000
  I6 I 0.83647 0.16353 0.72608 1.00000
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