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HgBi3Pd

Alexandria ALEX

Alex-ID: agm005809482 · Space group: C2/m (#12)

Basic Information

Formula
HgBi3Pd
Alex-ID
agm005809482
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.79
ų
Cell a
5.7141
Å
Cell b
5.7141
Å
Cell c
11.4197
Å
α angle
106.10
°
β angle
106.10
°
γ angle
117.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBi3Pd
Hg
2.00 · 20.0%
Bi
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.0931
eV/atom
Corrected total energy
-35.3242
eV
Raw total energy
-35.3242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.0634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8380_spg12

Decomposition

Bi2Pd Hg Bi

Computed at

2023-07-05 10:14:02.558735

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: agm005809482).

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 agm005809482
data_agm005809482
_cell_length_a     5.71413
_cell_length_b     5.71413
_cell_length_c     11.41975
_cell_angle_alpha  106.09944
_cell_angle_beta   106.09942
_cell_angle_gamma  117.67634
_cell_volume       278.78802
_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 0.81606 0.31606 0.56854 1.00000
  Hg2 Hg 0.18394 0.68394 0.43146 1.00000
  Bi1 Bi 0.15313 0.65313 0.90664 1.00000
  Bi2 Bi 0.84687 0.34687 0.09336 1.00000
  Bi3 Bi 0.34598 0.18249 0.25591 1.00000
  Bi4 Bi 0.31751 0.15402 0.74409 1.00000
  Bi5 Bi 0.65402 0.81751 0.74409 1.00000
  Bi6 Bi 0.68249 0.84598 0.25591 1.00000
  Pd1 Pd 0.74989 0.75011 1.00000 1.00000
  Pd2 Pd 0.25011 0.24989 0.00000 1.00000
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