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Cs2Tl4Pd3

Alexandria ALEX

Alex-ID: agm005662072 · Space group: Ibam (#72)

Basic Information

Formula
Cs2Tl4Pd3
Alex-ID
agm005662072
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
564.30
ų
Cell a
6.6006
Å
Cell b
9.8177
Å
Cell c
9.8177
Å
α angle
83.95
°
β angle
70.36
°
γ angle
70.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl4Pd3
Cs
4.00 · 22.2%
Tl
8.00 · 44.4%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.1266
eV/atom
Corrected total energy
-55.7921
eV
Raw total energy
-55.7921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
9.3371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_857_spg72

Decomposition

CsTl Tl2Pd3

Computed at

2023-06-27 21:43:27.500339

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: agm005662072).

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 agm005662072
data_agm005662072
_cell_length_a     6.60060
_cell_length_b     9.81770
_cell_length_c     9.81770
_cell_angle_alpha  83.94581
_cell_angle_beta   70.35703
_cell_angle_gamma  70.35701
_cell_volume       564.29981
_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 0.80663 0.63679 0.36321 1.00000
  Cs2 Cs 0.69337 0.13679 0.86321 1.00000
  Cs3 Cs 0.30663 0.86321 0.13679 1.00000
  Cs4 Cs 0.19337 0.36321 0.63679 1.00000
  Tl1 Tl 0.34161 0.94918 0.73426 1.00000
  Tl2 Tl 0.84161 0.23426 0.44918 1.00000
  Tl3 Tl 0.52505 0.55082 0.76574 1.00000
  Tl4 Tl 0.65839 0.05082 0.26574 1.00000
  Tl5 Tl 0.15839 0.76574 0.55082 1.00000
  Tl6 Tl 0.47495 0.44918 0.23426 1.00000
  Tl7 Tl 0.02505 0.26574 0.05082 1.00000
  Tl8 Tl 0.97495 0.73426 0.94918 1.00000
  Pd1 Pd 0.25000 0.47215 0.02785 1.00000
  Pd2 Pd 0.25000 0.02785 0.47215 1.00000
  Pd3 Pd 0.75000 0.97215 0.52785 1.00000
  Pd4 Pd 0.75000 0.75000 0.75000 1.00000
  Pd5 Pd 0.75000 0.52785 0.97215 1.00000
  Pd6 Pd 0.25000 0.25000 0.25000 1.00000
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