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Tl8GaPd4

Alexandria ALEX

Alex-ID: agm097315296 · Space group: Pm (#6)

Basic Information

Formula
Tl8GaPd4
Alex-ID
agm097315296
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
308.43
ų
Cell a
3.6802
Å
Cell b
9.8266
Å
Cell c
9.8135
Å
α angle
119.65
°
β angle
90.04
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8GaPd4
Tl
8.00 · 61.5%
Ga
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.0932
eV/atom
Corrected total energy
-43.9430
eV
Raw total energy
-43.9430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

GaPd2 Tl TlPd

Computed at

2025-06-15 13:00:36

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: agm097315296).

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 agm097315296
data_agm097315296
_cell_length_a     3.68019
_cell_length_b     9.82658
_cell_length_c     9.81351
_cell_angle_alpha  119.64650
_cell_angle_beta   90.04401
_cell_angle_gamma  89.95493
_cell_volume       308.43478
_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 0.11507 0.24908 0.31764 1.00000
  Tl2 Tl 0.61571 0.03469 0.71082 1.00000
  Tl3 Tl 0.11460 0.70002 0.37565 1.00000
  Tl4 Tl 0.11447 0.64767 0.00636 1.00000
  Tl5 Tl 0.61541 0.37681 0.11002 1.00000
  Tl6 Tl 0.61484 0.37834 0.66051 1.00000
  Tl7 Tl 0.61446 0.93064 0.29251 1.00000
  Tl8 Tl 0.11568 0.71224 0.71216 1.00000
  Ga1 Ga 0.61741 0.93199 0.99739 1.00000
  Pd1 Pd 0.11695 0.09075 0.96764 1.00000
  Pd2 Pd 0.11494 0.10854 0.53074 1.00000
  Pd3 Pd 0.11529 0.32005 0.86112 1.00000
  Pd4 Pd 0.61515 0.51918 0.45744 1.00000
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