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Cs3TlAu3

Alexandria ALEX

Alex-ID: agm005944572 · Space group: C2/m (#12)

Basic Information

Formula
Cs3TlAu3
Alex-ID
agm005944572
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
548.36
ų
Cell a
5.1400
Å
Cell b
7.0372
Å
Cell c
16.4865
Å
α angle
86.90
°
β angle
81.03
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TlAu3
Cs
6.00 · 42.9%
Tl
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.2705
eV/atom
Corrected total energy
-33.3220
eV
Raw total energy
-33.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
3.4534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_556_spg12

Decomposition

CsTl3 Cs2TlAu3 CsAu

Computed at

2023-08-04 22:10:54.878778

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: agm005944572).

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 agm005944572
data_agm005944572
_cell_length_a     5.14003
_cell_length_b     7.03721
_cell_length_c     16.48648
_cell_angle_alpha  86.90253
_cell_angle_beta   81.03181
_cell_angle_gamma  68.57990
_cell_volume       548.35991
_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 0.51008 0.34805 0.63178 1.00000
  Cs2 Cs 0.48992 0.65195 0.36822 1.00000
  Cs3 Cs 0.25346 0.26017 0.23292 1.00000
  Cs4 Cs 0.74654 0.73983 0.76708 1.00000
  Cs5 Cs 0.39627 0.28196 0.92550 1.00000
  Cs6 Cs 0.60373 0.71804 0.07450 1.00000
  Tl1 Tl 0.75599 0.07055 0.41746 1.00000
  Tl2 Tl 0.24401 0.92945 0.58254 1.00000
  Au1 Au 0.88228 0.70788 0.52756 1.00000
  Au2 Au 0.11772 0.29212 0.47244 1.00000
  Au3 Au 0.10018 0.87808 0.92156 1.00000
  Au4 Au 0.89982 0.12192 0.07844 1.00000
  Au5 Au 0.94735 0.87307 0.23224 1.00000
  Au6 Au 0.05265 0.12693 0.76776 1.00000
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