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Cs3Tl5Au2

Alexandria ALEX

Alex-ID: agm005609491 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs3Tl5Au2
Alex-ID
agm005609491
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
769.75
ų
Cell a
7.7707
Å
Cell b
10.7778
Å
Cell c
10.7778
Å
α angle
72.39
°
β angle
68.87
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tl5Au2
Cs
6.00 · 30.0%
Tl
10.00 · 50.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.1544
eV/atom
Corrected total energy
-44.9982
eV
Raw total energy
-44.9982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0765
eV
DOS at Fermi level
9.2992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

CsTl3 Cs2TlAu3 CsAu

Computed at

2023-06-16 18:24:22.600068

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: agm005609491).

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 agm005609491
data_agm005609491
_cell_length_a     7.77069
_cell_length_b     10.77781
_cell_length_c     10.77781
_cell_angle_alpha  72.39321
_cell_angle_beta   68.86939
_cell_angle_gamma  68.86939
_cell_volume       769.75175
_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
  Cs1 Cs 0.25000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.00000 0.00000 1.00000
  Cs3 Cs 0.36718 0.38839 0.87725 1.00000
  Cs4 Cs 0.63282 0.61161 0.12275 1.00000
  Cs5 Cs 0.86718 0.87725 0.38839 1.00000
  Cs6 Cs 0.13282 0.12275 0.61161 1.00000
  Tl1 Tl 0.25000 0.50000 0.50000 1.00000
  Tl2 Tl 0.75000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50696 0.74304 0.74304 1.00000
  Tl4 Tl 0.99304 0.25696 0.25696 1.00000
  Tl5 Tl 0.49304 0.25696 0.25696 1.00000
  Tl6 Tl 0.00696 0.74304 0.74304 1.00000
  Tl7 Tl 0.11844 0.52411 0.23901 1.00000
  Tl8 Tl 0.88156 0.47589 0.76099 1.00000
  Tl9 Tl 0.61844 0.23901 0.52411 1.00000
  Tl10 Tl 0.38156 0.76099 0.47589 1.00000
  Au1 Au 0.15678 0.71006 0.97638 1.00000
  Au2 Au 0.84322 0.28994 0.02362 1.00000
  Au3 Au 0.65678 0.97638 0.71006 1.00000
  Au4 Au 0.34322 0.02362 0.28994 1.00000
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