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Hg(BiPd)3

Alexandria ALEX

Alex-ID: agm003545609 · Space group: C2/m (#12)

Basic Information

Formula
Hg(BiPd)3
Alex-ID
agm003545609
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.78
ų
Cell a
6.8210
Å
Cell b
6.8210
Å
Cell c
7.1799
Å
α angle
88.94
°
β angle
88.94
°
γ angle
101.86
°

Composition

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

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.1689
eV/atom
Corrected total energy
-57.5288
eV
Raw total energy
-57.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
4.8748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_305_spg12

Decomposition

BiPd Hg

Computed at

2022-04-03 07:25:09.001253

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: agm003545609).

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 agm003545609
data_agm003545609
_cell_length_a     6.82098
_cell_length_b     6.82098
_cell_length_c     7.17991
_cell_angle_alpha  88.93817
_cell_angle_beta   88.93817
_cell_angle_gamma  101.86251
_cell_volume       326.77540
_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
  Hg1 Hg 0.74305 0.74305 0.83465 1.00000
  Hg2 Hg 0.25695 0.25695 0.16535 1.00000
  Bi1 Bi 0.58916 0.58916 0.30158 1.00000
  Bi2 Bi 0.15925 0.84075 0.50000 1.00000
  Bi3 Bi 0.84075 0.15925 0.50000 1.00000
  Bi4 Bi 0.23206 0.76794 0.00000 1.00000
  Bi5 Bi 0.76794 0.23206 0.00000 1.00000
  Bi6 Bi 0.41084 0.41084 0.69842 1.00000
  Pd1 Pd 0.91579 0.91579 0.18452 1.00000
  Pd2 Pd 0.02387 0.49230 0.71641 1.00000
  Pd3 Pd 0.49230 0.02387 0.71641 1.00000
  Pd4 Pd 0.97613 0.50770 0.28359 1.00000
  Pd5 Pd 0.50770 0.97613 0.28359 1.00000
  Pd6 Pd 0.08421 0.08421 0.81548 1.00000
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