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Cs(Tl3Pd)4

Alexandria ALEX

Alex-ID: agm099600993 · Space group: P1 (#1)

Basic Information

Formula
Cs(Tl3Pd)4
Alex-ID
agm099600993
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
492.03
ų
Cell a
5.4790
Å
Cell b
8.9147
Å
Cell c
10.7272
Å
α angle
87.90
°
β angle
109.43
°
γ angle
95.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Tl3Pd)4
Cs
1.00 · 5.9%
Tl
12.00 · 70.6%
Pd
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.0754
eV/atom
Corrected total energy
-51.3049
eV
Raw total energy
-51.3049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1611_spg1

Decomposition

TlPd CsTl9Pd2 Tl

Computed at

2025-04-21 06:39:54

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: agm099600993).

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 agm099600993
data_agm099600993
_cell_length_a     5.47895
_cell_length_b     8.91474
_cell_length_c     10.72719
_cell_angle_alpha  87.89792
_cell_angle_beta   109.43067
_cell_angle_gamma  95.25107
_cell_volume       492.02654
_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 0.00152 0.12511 0.65503 1.00000
  Tl1 Tl 0.65625 0.98573 0.93525 1.00000
  Tl2 Tl 0.59401 0.95089 0.26139 1.00000
  Tl3 Tl 0.23866 0.55094 0.67869 1.00000
  Tl4 Tl 0.66283 0.62018 0.41277 1.00000
  Tl5 Tl 0.25824 0.21034 0.01479 1.00000
  Tl6 Tl 0.38924 0.25310 0.42543 1.00000
  Tl7 Tl 0.40512 0.62188 0.99633 1.00000
  Tl8 Tl 0.26982 0.86779 0.47484 1.00000
  Tl9 Tl 0.75730 0.39293 0.91389 1.00000
  Tl10 Tl 0.79041 0.31562 0.24597 1.00000
  Tl11 Tl 0.82560 0.72748 0.76844 1.00000
  Tl12 Tl 0.99155 0.70628 0.16361 1.00000
  Pd1 Pd 0.18901 0.89818 0.99874 1.00000
  Pd2 Pd 0.06040 0.04686 0.21164 1.00000
  Pd3 Pd 0.26352 0.43519 0.18514 1.00000
  Pd4 Pd 0.14651 0.54151 0.40805 1.00000
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