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Rb4Tl3Au5

Alexandria ALEX

Alex-ID: agm005693575 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Tl3Au5
Alex-ID
agm005693575
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.07
ų
Cell a
5.4322
Å
Cell b
6.9247
Å
Cell c
11.9614
Å
α angle
85.22
°
β angle
76.88
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Tl3Au5
Rb
4.00 · 33.3%
Tl
3.00 · 25.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.1889
eV/atom
Corrected total energy
-29.6231
eV
Raw total energy
-29.6231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
4.6002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_53_spg12

Decomposition

Rb5Tl9 RbTl3 Rb2TlAu3

Computed at

2023-06-29 13:16:29.101636

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: agm005693575).

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 agm005693575
data_agm005693575
_cell_length_a     5.43217
_cell_length_b     6.92474
_cell_length_c     11.96138
_cell_angle_alpha  85.22351
_cell_angle_beta   76.87531
_cell_angle_gamma  66.90676
_cell_volume       403.06859
_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 0.14671 0.70908 0.99750 1.00000
  Rb2 Rb 0.15510 0.03131 0.65849 1.00000
  Rb3 Rb 0.84490 0.96869 0.34151 1.00000
  Rb4 Rb 0.85329 0.29092 0.00250 1.00000
  Tl1 Tl 0.17604 0.38672 0.26120 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.82396 0.61328 0.73880 1.00000
  Au1 Au 0.55996 0.00341 0.87668 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.57431 0.61028 0.24110 1.00000
  Au4 Au 0.42569 0.38972 0.75890 1.00000
  Au5 Au 0.44004 0.99659 0.12332 1.00000
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