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Cs4Tl5Pd3

Alexandria ALEX

Alex-ID: agm005693324 · Space group: C2/m (#12)

Basic Information

Formula
Cs4Tl5Pd3
Alex-ID
agm005693324
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
442.69
ų
Cell a
5.5133
Å
Cell b
10.4297
Å
Cell c
12.6583
Å
α angle
138.62
°
β angle
89.99
°
γ angle
105.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Tl5Pd3
Cs
4.00 · 33.3%
Tl
5.00 · 41.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.0811
eV/atom
Corrected total energy
-31.8092
eV
Raw total energy
-31.8092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_81_spg12

Decomposition

CsTlPd CsTl Tl2Pd3

Computed at

2023-06-29 12:54:55.980221

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: agm005693324).

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 agm005693324
data_agm005693324
_cell_length_a     5.51333
_cell_length_b     10.42973
_cell_length_c     12.65835
_cell_angle_alpha  138.62268
_cell_angle_beta   89.98665
_cell_angle_gamma  105.01824
_cell_volume       442.68732
_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 0.96162 0.93546 0.16160 1.00000
  Cs2 Cs 0.68322 0.36951 0.55353 1.00000
  Cs3 Cs 0.31678 0.63049 0.44647 1.00000
  Cs4 Cs 0.03838 0.06454 0.83840 1.00000
  Tl1 Tl 0.37577 0.76105 0.86597 1.00000
  Tl2 Tl 1.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.32067 0.64741 0.14950 1.00000
  Tl4 Tl 0.67933 0.35259 0.85050 1.00000
  Tl5 Tl 0.62423 0.23895 0.13403 1.00000
  Pd1 Pd 0.77266 0.55035 0.17184 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.22735 0.44965 0.82816 1.00000
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