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CsTlPd

Alexandria ALEX

Alex-ID: agm017148594 · Space group: C2/m (#12)

Basic Information

Formula
CsTlPd
Alex-ID
agm017148594
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.43
ų
Cell a
7.4923
Å
Cell b
7.4923
Å
Cell c
6.9835
Å
α angle
81.68
°
β angle
98.32
°
γ angle
144.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlPd
Cs
2.00 · 33.3%
Tl
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.1409
eV/atom
Corrected total energy
-17.6765
eV
Raw total energy
-17.6765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
2.1660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_71_spg12

Decomposition

CsTlPd

Computed at

2025-02-02 23:04:17

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: agm017148594).

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 agm017148594
data_agm017148594
_cell_length_a     7.49235
_cell_length_b     7.49235
_cell_length_c     6.98348
_cell_angle_alpha  81.68032
_cell_angle_beta   98.31968
_cell_angle_gamma  144.42273
_cell_volume       225.42821
_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 0.87838 0.12162 0.66001 1.00000
  Cs2 Cs 0.12162 0.87838 0.33999 1.00000
  Tl1 Tl 0.39358 0.60642 0.14955 1.00000
  Tl2 Tl 0.60642 0.39358 0.85045 1.00000
  Pd1 Pd 0.78289 0.21711 0.10292 1.00000
  Pd2 Pd 0.21711 0.78289 0.89708 1.00000
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