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HgBi3Pd4

Alexandria ALEX

Alex-ID: agm003558201 · Space group: Imm2 (#44)

Basic Information

Formula
HgBi3Pd4
Alex-ID
agm003558201
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
176.71
ų
Cell a
6.6782
Å
Cell b
6.6782
Å
Cell c
6.6782
Å
α angle
75.70
°
β angle
130.40
°
γ angle
126.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBi3Pd4
Hg
1.00 · 12.5%
Bi
3.00 · 37.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.1279
eV/atom
Corrected total energy
-33.7985
eV
Raw total energy
-33.7985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_349_spg44

Decomposition

Hg2Pd HgBi2Pd9 BiPd

Computed at

2022-04-05 22:02:53.655647

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: agm003558201).

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 agm003558201
data_agm003558201
_cell_length_a     6.67821
_cell_length_b     6.67821
_cell_length_c     6.67821
_cell_angle_alpha  75.69877
_cell_angle_beta   130.39755
_cell_angle_gamma  126.79348
_cell_volume       176.70895
_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 0.19935 0.50000 0.69935 1.00000
  Bi1 Bi 0.62527 0.29393 0.91919 1.00000
  Bi2 Bi 0.86040 0.00000 0.86040 1.00000
  Bi3 Bi 0.62527 0.70607 0.33134 1.00000
  Pd1 Pd 0.13193 0.76878 0.90070 1.00000
  Pd2 Pd 0.13193 0.23122 0.36315 1.00000
  Pd3 Pd 0.52969 0.24126 0.28843 1.00000
  Pd4 Pd 0.04717 0.75874 0.28843 1.00000
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