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CsTl3Au2

Alexandria ALEX

Alex-ID: agm003409971 · Space group: Cmcm (#63)

Basic Information

Formula
CsTl3Au2
Alex-ID
agm003409971
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
378.09
ų
Cell a
5.8772
Å
Cell b
8.1654
Å
Cell c
8.1654
Å
α angle
105.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl3Au2
Cs
2.00 · 16.7%
Tl
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.0791
eV/atom
Corrected total energy
-29.9687
eV
Raw total energy
-29.9687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.4231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Cs(TlAu)2 Tl

Computed at

2022-02-12 22:31:45.334385

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: agm003409971).

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 agm003409971
data_agm003409971
_cell_length_a     5.87719
_cell_length_b     8.16537
_cell_length_c     8.16537
_cell_angle_alpha  105.22837
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.09201
_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 0.35166 0.35166 1.00000
  Cs2 Cs 0.75000 0.64834 0.64834 1.00000
  Tl1 Tl 0.75000 0.44457 0.07696 1.00000
  Tl2 Tl 0.75000 0.07696 0.44457 1.00000
  Tl3 Tl 0.25000 0.55543 0.92304 1.00000
  Tl4 Tl 0.75000 0.04649 0.04649 1.00000
  Tl5 Tl 0.25000 0.95351 0.95351 1.00000
  Tl6 Tl 0.25000 0.92304 0.55543 1.00000
  Au1 Au 0.50000 0.76080 0.23920 1.00000
  Au2 Au 0.00000 0.76080 0.23920 1.00000
  Au3 Au 0.00000 0.23920 0.76080 1.00000
  Au4 Au 0.50000 0.23920 0.76080 1.00000
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