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HgBiPd3Au

Alexandria ALEX

Alex-ID: agm005030516 · Space group: C2/m (#12)

Basic Information

Formula
HgBiPd3Au
Alex-ID
agm005030516
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.73
ų
Cell a
4.7982
Å
Cell b
9.4265
Å
Cell c
5.7144
Å
α angle
111.25
°
β angle
90.00
°
γ angle
104.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBiPd3Au
Hg
2.00 · 16.7%
Bi
2.00 · 16.7%
Pd
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.0801
eV/atom
Corrected total energy
-47.1566
eV
Raw total energy
-47.1566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
4.8127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_368_spg12

Decomposition

HgPd2Au BiPd

Computed at

2022-07-09 15:07:58.988918

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: agm005030516).

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 agm005030516
data_agm005030516
_cell_length_a     4.79818
_cell_length_b     9.42652
_cell_length_c     5.71441
_cell_angle_alpha  111.25018
_cell_angle_beta   90.00000
_cell_angle_gamma  104.74421
_cell_volume       231.73463
_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 0.38117 0.76235 0.00283 1.00000
  Hg2 Hg 0.61883 0.23765 0.99717 1.00000
  Bi1 Bi 0.70673 0.41345 0.61396 1.00000
  Bi2 Bi 0.29327 0.58655 0.38604 1.00000
  Pd1 Pd 0.79814 0.59627 0.12591 1.00000
  Pd2 Pd 0.87352 0.74705 0.68015 1.00000
  Pd3 Pd 0.54418 0.08837 0.35160 1.00000
  Pd4 Pd 0.12648 0.25295 0.31985 1.00000
  Pd5 Pd 0.45582 0.91163 0.64840 1.00000
  Pd6 Pd 0.20186 0.40373 0.87409 1.00000
  Au1 Au 0.96192 0.92385 0.23662 1.00000
  Au2 Au 0.03808 0.07615 0.76338 1.00000
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