Navigation

HEAS Data Platform · Materials Science Database

Tl3Ag5Pd

Alexandria ALEX

Alex-ID: agm072552802 · Space group: P1 (#1)

Basic Information

Formula
Tl3Ag5Pd
Alex-ID
agm072552802
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.23
ų
Cell a
5.3320
Å
Cell b
5.6555
Å
Cell c
7.9168
Å
α angle
117.70
°
β angle
105.60
°
γ angle
98.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Ag5Pd
Tl
3.00 · 33.3%
Ag
5.00 · 55.6%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
0.0625
eV/atom
Corrected total energy
-25.9856
eV
Raw total energy
-25.9856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1129
eV
DOS at Fermi level
3.0365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_873_spg8

Decomposition

Tl Ag TlPd

Computed at

2024-09-24 17:40:32.208316

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: agm072552802).

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 agm072552802
data_agm072552802
_cell_length_a     5.33196
_cell_length_b     5.65547
_cell_length_c     7.91681
_cell_angle_alpha  117.69924
_cell_angle_beta   105.60172
_cell_angle_gamma  98.25033
_cell_volume       193.22740
_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 0.37246 0.84270 0.12997 1.00000
  Tl2 Tl 0.86635 0.54157 0.19667 1.00000
  Tl3 Tl 0.80220 0.08437 0.64613 1.00000
  Ag1 Ag 0.22810 0.77783 0.69215 1.00000
  Ag2 Ag 0.39412 0.33962 0.76057 1.00000
  Ag3 Ag 0.03623 0.18970 0.36042 1.00000
  Ag4 Ag 0.79623 0.86130 0.92160 1.00000
  Ag5 Ag 0.61538 0.46126 0.49477 1.00000
  Pd1 Pd 0.28427 0.29702 0.08120 1.00000
Get direct link