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TlAsPd4

Alexandria ALEX

Alex-ID: agm003746043 · Space group: C2/c (#15)

Basic Information

Formula
TlAsPd4
Alex-ID
agm003746043
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.96
ų
Cell a
6.2619
Å
Cell b
5.3759
Å
Cell c
7.1704
Å
α angle
92.20
°
β angle
115.89
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAsPd4
Tl
2.00 · 16.7%
As
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-0.1954
eV/atom
Corrected total energy
-57.9190
eV
Raw total energy
-57.9190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0915
eV
DOS at Fermi level
4.4972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1238_spg15

Decomposition

TlAsPd2 TlAsPd5

Computed at

2022-04-18 06:59:09.705703

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: agm003746043).

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 agm003746043
data_agm003746043
_cell_length_a     6.26191
_cell_length_b     5.37589
_cell_length_c     7.17039
_cell_angle_alpha  92.20209
_cell_angle_beta   115.88654
_cell_angle_gamma  90.00773
_cell_volume       216.96074
_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 0.84543 0.75007 0.99986 1.00000
  Tl2 Tl 0.15457 0.24993 0.00014 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.45089 0.10725 0.80653 1.00000
  Pd2 Pd 0.64467 0.39273 0.19319 1.00000
  Pd3 Pd 0.54911 0.89275 0.19347 1.00000
  Pd4 Pd 0.35533 0.60727 0.80681 1.00000
  Pd5 Pd 0.92652 0.90209 0.64649 1.00000
  Pd6 Pd 0.27997 0.59787 0.35353 1.00000
  Pd7 Pd 0.07348 0.09791 0.35351 1.00000
  Pd8 Pd 0.72003 0.40213 0.64647 1.00000
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