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Cs2Tl2PdAu2

Alexandria ALEX

Alex-ID: agm024461345 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Tl2PdAu2
Alex-ID
agm024461345
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.48
ų
Cell a
7.5735
Å
Cell b
7.5735
Å
Cell c
9.4523
Å
α angle
51.38
°
β angle
128.62
°
γ angle
144.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl2PdAu2
Cs
2.00 · 28.6%
Tl
2.00 · 28.6%
Pd
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.1905
eV/atom
Corrected total energy
-19.5264
eV
Raw total energy
-19.5264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
3.2284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Cs2TlAu3 CsTl9Pd2 CsAu TlPd

Computed at

2025-04-18 21:06:03

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: agm024461345).

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 agm024461345
data_agm024461345
_cell_length_a     7.57351
_cell_length_b     7.57351
_cell_length_c     9.45233
_cell_angle_alpha  51.37954
_cell_angle_beta   128.62046
_cell_angle_gamma  144.37244
_cell_volume       238.48109
_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 0.81642 0.18358 0.24650 1.00000
  Cs2 Cs 0.18358 0.81642 0.75350 1.00000
  Tl1 Tl 0.52771 0.47229 0.21686 1.00000
  Tl2 Tl 0.47229 0.52771 0.78314 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.80470 0.19530 0.61524 1.00000
  Au2 Au 0.19530 0.80470 0.38476 1.00000
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