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Rb2Tl6CdAu

Alexandria ALEX

Alex-ID: agm004938538 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Tl6CdAu
Alex-ID
agm004938538
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
728.97
ų
Cell a
7.5401
Å
Cell b
7.5401
Å
Cell c
15.4324
Å
α angle
75.86
°
β angle
75.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl6CdAu
Rb
4.00 · 20.0%
Tl
12.00 · 60.0%
Cd
2.00 · 10.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.0202
eV/atom
Corrected total energy
-41.0709
eV
Raw total energy
-41.0709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_434_spg166

Decomposition

Rb2TlAu3 Rb5Tl11Cd2 Rb(Cd2Au)2 Tl

Computed at

2022-08-02 07:46:41.403666

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: agm004938538).

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 agm004938538
data_agm004938538
_cell_length_a     7.54009
_cell_length_b     7.54009
_cell_length_c     15.43239
_cell_angle_alpha  75.85987
_cell_angle_beta   75.85987
_cell_angle_gamma  60.00000
_cell_volume       728.97310
_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 0.85585 0.85585 0.43245 1.00000
  Rb2 Rb 0.14415 0.14415 0.56755 1.00000
  Rb3 Rb 0.70208 0.70208 0.89376 1.00000
  Rb4 Rb 0.29792 0.29792 0.10624 1.00000
  Tl1 Tl 0.90641 0.37368 0.34624 1.00000
  Tl2 Tl 0.37368 0.90641 0.34624 1.00000
  Tl3 Tl 0.37368 0.37368 0.34624 1.00000
  Tl4 Tl 0.09359 0.62632 0.65376 1.00000
  Tl5 Tl 0.62632 0.09359 0.65376 1.00000
  Tl6 Tl 0.62632 0.62632 0.65376 1.00000
  Tl7 Tl 0.77994 0.21094 0.79819 1.00000
  Tl8 Tl 0.21094 0.77994 0.79819 1.00000
  Tl9 Tl 0.21094 0.21094 0.79819 1.00000
  Tl10 Tl 0.22006 0.78906 0.20181 1.00000
  Tl11 Tl 0.78906 0.22006 0.20181 1.00000
  Tl12 Tl 0.78906 0.78906 0.20181 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.62897 0.62897 0.11308 1.00000
  Au2 Au 0.37103 0.37103 0.88692 1.00000
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