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Tl6HgPd

Alexandria ALEX

Alex-ID: agm005799643 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Tl6HgPd
Alex-ID
agm005799643
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
227.91
ų
Cell a
3.9721
Å
Cell b
7.6282
Å
Cell c
7.6282
Å
α angle
99.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6HgPd
Tl
6.00 · 75.0%
Hg
1.00 · 12.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
0.0074
eV/atom
Corrected total energy
-19.6925
eV
Raw total energy
-19.6925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0552
eV
DOS at Fermi level
2.9639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_130_spg38

Decomposition

Tl4Hg3 Tl TlPd

Computed at

2023-07-25 01:38:13.459369

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: agm005799643).

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 agm005799643
data_agm005799643
_cell_length_a     3.97207
_cell_length_b     7.62825
_cell_length_c     7.62825
_cell_angle_alpha  99.58534
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.90868
_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 0.00000 0.63473 0.84864 1.00000
  Tl2 Tl 0.00000 0.15136 0.36527 1.00000
  Tl3 Tl 0.00000 0.62898 0.37102 1.00000
  Tl4 Tl 0.50000 0.96543 0.67283 1.00000
  Tl5 Tl 0.50000 0.32717 0.03457 1.00000
  Tl6 Tl 0.50000 0.85267 0.14733 1.00000
  Hg1 Hg 0.50000 0.40448 0.59552 1.00000
  Pd1 Pd 0.00000 0.03518 0.96482 1.00000
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