Navigation

HEAS Data Platform · Materials Science Database

Cs3(Tl2Au)2

Alexandria ALEX

Alex-ID: agm003333002 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(Tl2Au)2
Alex-ID
agm003333002
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.89
ų
Cell a
5.3317
Å
Cell b
7.6728
Å
Cell c
10.7172
Å
α angle
116.42
°
β angle
90.00
°
γ angle
110.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Tl2Au)2
Cs
3.00 · 33.3%
Tl
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.1327
eV/atom
Corrected total energy
-19.7833
eV
Raw total energy
-19.7833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_134_spg12

Decomposition

CsTl3 Cs2TlAu3 CsAu

Computed at

2022-01-27 02:27:11.985081

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: agm003333002).

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 agm003333002
data_agm003333002
_cell_length_a     5.33173
_cell_length_b     7.67276
_cell_length_c     10.71719
_cell_angle_alpha  116.41876
_cell_angle_beta   90.00000
_cell_angle_gamma  110.33113
_cell_volume       361.88998
_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 0.39994 0.79989 0.63734 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.60006 0.20011 0.36266 1.00000
  Tl1 Tl 0.69393 0.38786 0.04333 1.00000
  Tl2 Tl 0.11198 0.22395 0.64784 1.00000
  Tl3 Tl 0.88802 0.77605 0.35216 1.00000
  Tl4 Tl 0.30607 0.61214 0.95667 1.00000
  Au1 Au 0.29622 0.59245 0.22987 1.00000
  Au2 Au 0.70378 0.40755 0.77013 1.00000
Get direct link