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Tl6Pd2Pt

Alexandria ALEX

Alex-ID: agm005774237 · Space group: C2/m (#12)

Basic Information

Formula
Tl6Pd2Pt
Alex-ID
agm005774237
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.09
ų
Cell a
3.9544
Å
Cell b
6.5182
Å
Cell c
9.1094
Å
α angle
96.62
°
β angle
90.00
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6Pd2Pt
Tl
6.00 · 66.7%
Pd
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.0367
eV/atom
Corrected total energy
-31.0013
eV
Raw total energy
-31.0013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0894
eV
DOS at Fermi level
3.3409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2406_spg12

Decomposition

Tl2Pt TlPd Tl

Computed at

2023-07-09 04:40:17.767096

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: agm005774237).

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 agm005774237
data_agm005774237
_cell_length_a     3.95437
_cell_length_b     6.51823
_cell_length_c     9.10944
_cell_angle_alpha  96.61974
_cell_angle_beta   90.00000
_cell_angle_gamma  107.65785
_cell_volume       222.09445
_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 0.84402 0.68804 0.44257 1.00000
  Tl2 Tl 0.15598 0.31196 0.55743 1.00000
  Tl3 Tl 0.85515 0.71031 0.07272 1.00000
  Tl4 Tl 0.14485 0.28969 0.92728 1.00000
  Tl5 Tl 0.56586 0.13172 0.21537 1.00000
  Tl6 Tl 0.43414 0.86828 0.78463 1.00000
  Pd1 Pd 0.24027 0.48053 0.24380 1.00000
  Pd2 Pd 0.75973 0.51947 0.75620 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
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