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Tl3Hg2Pd

Alexandria ALEX

Alex-ID: agm012643582 · Space group: Cm (#8)

Basic Information

Formula
Tl3Hg2Pd
Alex-ID
agm012643582
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
162.27
ų
Cell a
6.6488
Å
Cell b
6.6488
Å
Cell c
10.5915
Å
α angle
41.39
°
β angle
41.39
°
γ angle
33.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Hg2Pd
Tl
3.00 · 50.0%
Hg
2.00 · 33.3%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-12.9400
eV
Raw total energy
-12.9400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_228_spg8

Decomposition

Tl4Hg3 Hg TlPd

Computed at

2024-06-01 05:59:32.368729

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: agm012643582).

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 agm012643582
data_agm012643582
_cell_length_a     6.64879
_cell_length_b     6.64879
_cell_length_c     10.59146
_cell_angle_alpha  41.39168
_cell_angle_beta   41.39168
_cell_angle_gamma  33.97316
_cell_volume       162.27273
_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 0.18531 0.18531 0.29125 1.00000
  Tl2 Tl 0.05157 0.05157 0.87146 1.00000
  Tl3 Tl 0.84414 0.84414 0.38521 1.00000
  Hg1 Hg 0.45176 0.45176 0.71019 1.00000
  Hg2 Hg 0.65458 0.65458 0.06582 1.00000
  Pd1 Pd 0.81304 0.81304 0.67607 1.00000
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