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Cs3Tl5Pd6

Alexandria ALEX

Alex-ID: agm005713699 · Space group: Immm (#71)

Basic Information

Formula
Cs3Tl5Pd6
Alex-ID
agm005713699
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
396.58
ų
Cell a
4.7899
Å
Cell b
9.4291
Å
Cell c
9.4291
Å
α angle
81.18
°
β angle
75.29
°
γ angle
75.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tl5Pd6
Cs
3.00 · 21.4%
Tl
5.00 · 35.7%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-47.4449
eV
Raw total energy
-47.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
6.2541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_21_spg71

Decomposition

CsTlPd Tl2Pd3

Computed at

2023-06-30 12:11:10.432627

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: agm005713699).

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 agm005713699
data_agm005713699
_cell_length_a     4.78990
_cell_length_b     9.42907
_cell_length_c     9.42907
_cell_angle_alpha  81.17723
_cell_angle_beta   75.28588
_cell_angle_gamma  75.28587
_cell_volume       396.58162
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.71813 0.28187 0.28187 1.00000
  Cs3 Cs 0.28187 0.71813 0.71813 1.00000
  Tl1 Tl 0.67036 0.62412 0.03516 1.00000
  Tl2 Tl 0.32964 0.37588 0.96484 1.00000
  Tl3 Tl 0.67036 0.03516 0.62412 1.00000
  Tl4 Tl 0.32964 0.96484 0.37588 1.00000
  Tl5 Tl 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.64595 0.35405 1.00000
  Pd2 Pd 0.50000 0.35405 0.64595 1.00000
  Pd3 Pd 0.89624 0.39910 0.80842 1.00000
  Pd4 Pd 0.10376 0.60090 0.19158 1.00000
  Pd5 Pd 0.89624 0.80842 0.39910 1.00000
  Pd6 Pd 0.10376 0.19158 0.60090 1.00000
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