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Tl(CdPd4)2

Alexandria ALEX

Alex-ID: agm003528362 · Space group: C2/m (#12)

Basic Information

Formula
Tl(CdPd4)2
Alex-ID
agm003528362
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.51
ų
Cell a
4.1327
Å
Cell b
6.3369
Å
Cell c
7.5403
Å
α angle
104.33
°
β angle
105.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(CdPd4)2
Tl
1.00 · 9.1%
Cd
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.2464
eV/atom
Corrected total energy
-48.4661
eV
Raw total energy
-48.4661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

CdPd2 Cd2Pd7 TlPd3

Computed at

2022-03-17 02:25:10.673111

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: agm003528362).

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 agm003528362
data_agm003528362
_cell_length_a     4.13270
_cell_length_b     6.33690
_cell_length_c     7.54026
_cell_angle_alpha  104.33353
_cell_angle_beta   105.90493
_cell_angle_gamma  90.00000
_cell_volume       183.50833
_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
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.77579 0.35331 0.55157 1.00000
  Cd2 Cd 0.22421 0.64669 0.44843 1.00000
  Pd1 Pd 0.40817 0.54103 0.81634 1.00000
  Pd2 Pd 0.68025 0.90962 0.36051 1.00000
  Pd3 Pd 0.86032 0.81559 0.72063 1.00000
  Pd4 Pd 0.95807 0.27740 0.91613 1.00000
  Pd5 Pd 0.13968 0.18441 0.27937 1.00000
  Pd6 Pd 0.31975 0.09038 0.63949 1.00000
  Pd7 Pd 0.59183 0.45897 0.18366 1.00000
  Pd8 Pd 0.04194 0.72260 0.08387 1.00000
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