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Cs(Tl2Pd)3

Alexandria ALEX

Alex-ID: agm006046121 · Space group: Cm (#8)

Basic Information

Formula
Cs(Tl2Pd)3
Alex-ID
agm006046121
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
284.23
ų
Cell a
7.0703
Å
Cell b
7.1977
Å
Cell c
7.9418
Å
α angle
90.08
°
β angle
119.80
°
γ angle
120.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Tl2Pd)3
Cs
1.00 · 10.0%
Tl
6.00 · 60.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-31.4843
eV
Raw total energy
-31.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1062_spg160

Decomposition

CsTl5Pd3 TlPd CsTl9Pd2

Computed at

2023-09-19 20:22:20

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: agm006046121).

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 agm006046121
data_agm006046121
_cell_length_a     7.07034
_cell_length_b     7.19771
_cell_length_c     7.94175
_cell_angle_alpha  90.07742
_cell_angle_beta   119.79935
_cell_angle_gamma  120.51062
_cell_volume       284.23144
_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 0.98710 0.99407 0.92658 1.00000
  Tl1 Tl 0.30613 0.42108 0.70710 1.00000
  Tl2 Tl 0.27090 0.63659 0.32354 1.00000
  Tl3 Tl 0.68771 0.08781 0.22593 1.00000
  Tl4 Tl 0.30568 0.88445 0.70802 1.00000
  Tl5 Tl 0.68239 0.34144 0.57060 1.00000
  Tl6 Tl 0.68625 0.59920 0.22540 1.00000
  Pd1 Pd 0.73524 0.36734 0.95912 1.00000
  Pd2 Pd 0.20544 0.60250 0.94136 1.00000
  Pd3 Pd 0.13314 0.06553 0.41235 1.00000
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