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Ba(HgPd)3

Alexandria ALEX

Alex-ID: agm003549574 · Space group: R-3 (#148)

Basic Information

Formula
Ba(HgPd)3
Alex-ID
agm003549574
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
322.43
ų
Cell a
7.4795
Å
Cell b
7.4795
Å
Cell c
7.9334
Å
α angle
61.88
°
β angle
61.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(HgPd)3
Ba
2.00 · 14.3%
Hg
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-40.2828
eV
Raw total energy
-40.2828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

BaHg4 Ba(HgPd)6 BaHg2Pd3

Computed at

2022-04-03 07:08:43.980157

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: agm003549574).

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 agm003549574
data_agm003549574
_cell_length_a     7.47950
_cell_length_b     7.47950
_cell_length_c     7.93340
_cell_angle_alpha  61.87521
_cell_angle_beta   61.87521
_cell_angle_gamma  60.00000
_cell_volume       322.42930
_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 0.35258 0.35258 0.94226 1.00000
  Ba2 Ba 0.64742 0.64742 0.05774 1.00000
  Hg1 Hg 0.59901 0.72517 0.60675 1.00000
  Hg2 Hg 0.72517 0.06906 0.60675 1.00000
  Hg3 Hg 0.06906 0.59901 0.60675 1.00000
  Hg4 Hg 0.93094 0.40099 0.39325 1.00000
  Hg5 Hg 0.27483 0.93094 0.39325 1.00000
  Hg6 Hg 0.40099 0.27483 0.39325 1.00000
  Pd1 Pd 0.13836 0.70877 0.18017 1.00000
  Pd2 Pd 0.97270 0.13836 0.18017 1.00000
  Pd3 Pd 0.70877 0.97270 0.18017 1.00000
  Pd4 Pd 0.29123 0.02730 0.81983 1.00000
  Pd5 Pd 0.02730 0.86164 0.81983 1.00000
  Pd6 Pd 0.86164 0.29123 0.81983 1.00000
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