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Tl(HgPd2)3

Alexandria ALEX

Alex-ID: agm006062425 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tl(HgPd2)3
Alex-ID
agm006062425
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
354.98
ų
Cell a
4.7708
Å
Cell b
7.8560
Å
Cell c
10.1699
Å
α angle
111.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(HgPd2)3
Tl
2.00 · 10.0%
Hg
6.00 · 30.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.1402
eV/atom
Corrected total energy
-72.0162
eV
Raw total energy
-72.0162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
6.8350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1100_spg11

Decomposition

HgPd TlPd3

Computed at

2023-09-19 20:04:53

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: agm006062425).

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 agm006062425
data_agm006062425
_cell_length_a     4.77083
_cell_length_b     7.85596
_cell_length_c     10.16985
_cell_angle_alpha  111.35967
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.97977
_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 0.25000 0.93538 0.62455 1.00000
  Tl2 Tl 0.75000 0.06462 0.37545 1.00000
  Hg1 Hg 0.25000 0.52456 0.40447 1.00000
  Hg2 Hg 0.75000 0.47544 0.59553 1.00000
  Hg3 Hg 0.25000 0.34931 0.81525 1.00000
  Hg4 Hg 0.75000 0.65069 0.18475 1.00000
  Hg5 Hg 0.25000 0.75734 0.02069 1.00000
  Hg6 Hg 0.75000 0.24266 0.97931 1.00000
  Pd1 Pd 0.25000 0.43722 0.11054 1.00000
  Pd2 Pd 0.75000 0.56278 0.88946 1.00000
  Pd3 Pd 0.25000 0.14036 0.21386 1.00000
  Pd4 Pd 0.75000 0.85964 0.78614 1.00000
  Pd5 Pd 0.25000 0.64532 0.72102 1.00000
  Pd6 Pd 0.75000 0.35468 0.27898 1.00000
  Pd7 Pd 0.25000 0.23767 0.51808 1.00000
  Pd8 Pd 0.75000 0.76233 0.48192 1.00000
  Pd9 Pd 0.25000 0.84243 0.32512 1.00000
  Pd10 Pd 0.75000 0.15757 0.67488 1.00000
  Pd11 Pd 0.25000 0.04229 0.91779 1.00000
  Pd12 Pd 0.75000 0.95771 0.08221 1.00000
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