Navigation

HEAS Data Platform · Materials Science Database

Tl5(Pd6Pt)2

Alexandria ALEX

Alex-ID: agm003368699 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(Pd6Pt)2
Alex-ID
agm003368699
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.64
ų
Cell a
7.5798
Å
Cell b
7.5884
Å
Cell c
6.8177
Å
α angle
88.84
°
β angle
90.00
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(Pd6Pt)2
Tl
5.00 · 26.3%
Pd
12.00 · 63.2%
Pt
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.0781
eV/atom
Corrected total energy
-87.8058
eV
Raw total energy
-87.8058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Tl2Pd3 TlPd3 Pt

Computed at

2022-02-07 08:56:38.980689

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: agm003368699).

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 agm003368699
data_agm003368699
_cell_length_a     7.57977
_cell_length_b     7.58838
_cell_length_c     6.81771
_cell_angle_alpha  88.84111
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96247
_cell_volume       339.64059
_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 0.24271 0.48541 0.57193 1.00000
  Tl2 Tl 0.31085 0.62170 0.03381 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68915 0.37830 0.96619 1.00000
  Tl5 Tl 0.75729 0.51459 0.42807 1.00000
  Pd1 Pd 0.90224 0.80447 0.10048 1.00000
  Pd2 Pd 0.02945 0.67815 0.76030 1.00000
  Pd3 Pd 0.64870 0.67815 0.76030 1.00000
  Pd4 Pd 0.17777 0.77440 0.35848 1.00000
  Pd5 Pd 0.59664 0.77440 0.35848 1.00000
  Pd6 Pd 0.44428 0.88855 0.67986 1.00000
  Pd7 Pd 0.55572 0.11145 0.32014 1.00000
  Pd8 Pd 0.82223 0.22560 0.64152 1.00000
  Pd9 Pd 0.40336 0.22560 0.64152 1.00000
  Pd10 Pd 0.97055 0.32185 0.23970 1.00000
  Pd11 Pd 0.35130 0.32185 0.23970 1.00000
  Pd12 Pd 0.09776 0.19553 0.89952 1.00000
  Pt1 Pt 0.69400 1.00000 0.00000 1.00000
  Pt2 Pt 0.30600 0.00000 1.00000 1.00000
Get direct link