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Cs2Tl2Pd2Au

Alexandria ALEX

Alex-ID: agm024872511 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Tl2Pd2Au
Alex-ID
agm024872511
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.46
ų
Cell a
7.4489
Å
Cell b
7.4489
Å
Cell c
9.9248
Å
α angle
50.99
°
β angle
129.01
°
γ angle
144.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl2Pd2Au
Cs
2.00 · 28.6%
Tl
2.00 · 28.6%
Pd
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.1965
eV/atom
Corrected total energy
-21.4842
eV
Raw total energy
-21.4842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Cs5Au4 CsTlPd CsTl Tl2Pd3

Computed at

2025-04-18 20:51:03

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: agm024872511).

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 agm024872511
data_agm024872511
_cell_length_a     7.44892
_cell_length_b     7.44892
_cell_length_c     9.92476
_cell_angle_alpha  50.99271
_cell_angle_beta   129.00729
_cell_angle_gamma  144.97092
_cell_volume       237.46397
_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 0.20513 0.79487 0.64764 1.00000
  Cs2 Cs 0.79487 0.20513 0.35236 1.00000
  Tl1 Tl 0.45988 0.54012 0.19101 1.00000
  Tl2 Tl 0.54012 0.45988 0.80899 1.00000
  Pd1 Pd 0.19302 0.80698 0.99831 1.00000
  Pd2 Pd 0.80698 0.19302 0.00169 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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