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Rb3Tl8Au3

Alexandria ALEX

Alex-ID: agm005687898 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Tl8Au3
Alex-ID
agm005687898
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
446.16
ų
Cell a
5.4816
Å
Cell b
9.9016
Å
Cell c
9.7911
Å
α angle
62.62
°
β angle
73.74
°
γ angle
73.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl8Au3
Rb
3.00 · 21.4%
Tl
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.1116
eV/atom
Corrected total energy
-33.2267
eV
Raw total energy
-33.2267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
7.1811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

RbTl4Au RbTl3 Rb2TlAu3

Computed at

2023-06-29 11:24:01.509782

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: agm005687898).

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 agm005687898
data_agm005687898
_cell_length_a     5.48159
_cell_length_b     9.90162
_cell_length_c     9.79106
_cell_angle_alpha  62.62370
_cell_angle_beta   73.74406
_cell_angle_gamma  73.93052
_cell_volume       446.15578
_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 0.28284 0.71193 0.72239 1.00000
  Rb2 Rb 0.71716 0.28807 0.27761 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.13269 0.17201 0.56261 1.00000
  Tl2 Tl 0.86731 0.82799 0.43739 1.00000
  Tl3 Tl 0.85299 0.44751 0.84652 1.00000
  Tl4 Tl 0.14701 0.55249 0.15348 1.00000
  Tl5 Tl 0.50410 0.67027 0.32152 1.00000
  Tl6 Tl 0.49590 0.32973 0.67848 1.00000
  Tl7 Tl 0.33749 0.02718 0.29784 1.00000
  Tl8 Tl 0.66251 0.97282 0.70217 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.65751 0.69023 0.99474 1.00000
  Au3 Au 0.34249 0.30977 0.00526 1.00000
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