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Cs4TlPd2

Alexandria ALEX

Alex-ID: agm096479737 · Space group: C2/m (#12)

Basic Information

Formula
Cs4TlPd2
Alex-ID
agm096479737
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.30
ų
Cell a
5.3719
Å
Cell b
7.0952
Å
Cell c
10.4583
Å
α angle
90.96
°
β angle
74.84
°
γ angle
67.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TlPd2
Cs
4.00 · 57.1%
Tl
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-16.0618
eV
Raw total energy
-16.0618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4689_spg2

Decomposition

Cs2TlPd2 Cs

Computed at

2025-04-11 11:55:33

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: agm096479737).

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 agm096479737
data_agm096479737
_cell_length_a     5.37193
_cell_length_b     7.09516
_cell_length_c     10.45832
_cell_angle_alpha  90.95794
_cell_angle_beta   74.83747
_cell_angle_gamma  67.11548
_cell_volume       351.29891
_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 0.86899 0.42984 0.83011 1.00000
  Cs2 Cs 0.72877 0.17591 0.37227 1.00000
  Cs3 Cs 0.27105 0.82407 0.62773 1.00000
  Cs4 Cs 0.13100 0.57006 0.16984 1.00000
  Tl1 Tl 0.50018 0.99996 0.00004 1.00000
  Pd1 Pd 0.00020 0.99998 0.00004 1.00000
  Pd2 Pd 0.99981 0.50017 0.49996 1.00000
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