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TlZnPd3

Alexandria ALEX

Alex-ID: agm003719829 · Space group: P1 (#1)

Basic Information

Formula
TlZnPd3
Alex-ID
agm003719829
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.12
ų
Cell a
5.5379
Å
Cell b
5.5543
Å
Cell c
7.9435
Å
α angle
61.48
°
β angle
61.24
°
γ angle
61.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlZnPd3
Tl
2.00 · 20.0%
Zn
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.2227
eV/atom
Corrected total energy
-40.6730
eV
Raw total energy
-40.6730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0951
eV
DOS at Fermi level
3.5303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4927_spg8

Decomposition

TlZn2Pd5 Tl2Pd3 ZnPd

Computed at

2022-04-18 04:52:17.609066

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: agm003719829).

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 agm003719829
data_agm003719829
_cell_length_a     5.53794
_cell_length_b     5.55431
_cell_length_c     7.94351
_cell_angle_alpha  61.48412
_cell_angle_beta   61.24322
_cell_angle_gamma  61.40703
_cell_volume       178.12082
_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 0.51675 0.64949 0.32012 1.00000
  Tl2 Tl 0.62219 0.74222 0.78294 1.00000
  Zn1 Zn 0.98140 0.11429 0.69847 1.00000
  Zn2 Zn 0.97859 0.10121 0.07055 1.00000
  Pd1 Pd 0.99952 0.13336 0.36971 1.00000
  Pd2 Pd 0.51844 0.16885 0.00542 1.00000
  Pd3 Pd 0.03670 0.64746 0.00063 1.00000
  Pd4 Pd 0.25820 0.36150 0.71636 1.00000
  Pd5 Pd 0.98444 0.61648 0.39912 1.00000
  Pd6 Pd 0.48679 0.11484 0.39753 1.00000
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