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BaHgPdCl6

Alexandria ALEX

Alex-ID: agm005100100 · Space group: P312 (#149)

Basic Information

Formula
BaHgPdCl6
Alex-ID
agm005100100
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
269.52
ų
Cell a
6.8486
Å
Cell b
6.8488
Å
Cell c
6.6352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHgPdCl6
Ba
1.00 · 11.1%
Hg
1.00 · 11.1%
Pd
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-1.4901
eV/atom
Corrected total energy
-28.4102
eV
Raw total energy
-28.4102
eV

Electronic Structure

Indirect band gap
0.7241
eV
Direct band gap
0.7599
eV
DOS at Fermi level
-0.2750
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

HgCl2 BaCl2 PdCl2

Computed at

2022-08-14 02:59:23.116254

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: agm005100100).

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 agm005100100
data_agm005100100
_cell_length_a     6.84862
_cell_length_b     6.84885
_cell_length_c     6.63522
_cell_angle_alpha  90.00184
_cell_angle_beta   90.00003
_cell_angle_gamma  59.99765
_cell_volume       269.52308
_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
  Ba1 Ba 0.99999 0.99999 0.99999 1.00000
  Hg1 Hg 0.66662 0.66668 0.49999 1.00000
  Pd1 Pd 0.33331 0.33334 0.49999 1.00000
  Cl1 Cl 0.01880 0.35802 0.27796 1.00000
  Cl2 Cl 0.35800 0.01886 0.72204 1.00000
  Cl3 Cl 0.62313 0.35803 0.72202 1.00000
  Cl4 Cl 0.01880 0.62317 0.72203 1.00000
  Cl5 Cl 0.35799 0.62314 0.27794 1.00000
  Cl6 Cl 0.62312 0.01883 0.27795 1.00000
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