Navigation

HEAS Data Platform · Materials Science Database

Cs2TlAu3

Alexandria ALEX

Alex-ID: agm002145654 · Space group: Pmma (#51)

Basic Information

Formula
Cs2TlAu3
Alex-ID
agm002145654
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
395.65
ų
Cell a
5.9779
Å
Cell b
7.0686
Å
Cell c
9.3634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlAu3
Cs
4.00 · 33.3%
Tl
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2799
eV/atom
Corrected total energy
-31.1814
eV
Raw total energy
-31.1814
eV

Electronic Structure

Indirect band gap
0.2674
eV
Direct band gap
0.4448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_127_spg51

Decomposition

Cs2TlAu3

Computed at

2018-06-11 21:47:58

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: agm002145654).

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 agm002145654
data_agm002145654
_cell_length_a     5.97789
_cell_length_b     7.06860
_cell_length_c     9.36340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.65363
_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 0.50000 0.13432 1.00000
  Cs2 Cs 0.25000 1.00000 0.36957 1.00000
  Cs3 Cs 0.75000 1.00000 0.63043 1.00000
  Cs4 Cs 0.75000 0.50000 0.86568 1.00000
  Tl1 Tl 0.75000 0.50000 0.42292 1.00000
  Tl2 Tl 0.25000 0.50000 0.57708 1.00000
  Au1 Au 1.00000 1.00000 1.00000 1.00000
  Au2 Au 0.50000 1.00000 1.00000 1.00000
  Au3 Au 0.75000 0.20689 0.21285 1.00000
  Au4 Au 0.75000 0.79311 0.21285 1.00000
  Au5 Au 0.25000 0.20689 0.78715 1.00000
  Au6 Au 0.25000 0.79311 0.78715 1.00000
Get direct link