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Cu6HgPd5

Alexandria ALEX

Alex-ID: agm006091817 · Space group: Immm (#71)

Basic Information

Formula
Cu6HgPd5
Alex-ID
agm006091817
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.82
ų
Cell a
4.3199
Å
Cell b
6.0609
Å
Cell c
7.4778
Å
α angle
113.91
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6HgPd5
Pd
5.00 · 41.7%
Hg
1.00 · 8.3%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.0630
eV/atom
Corrected total energy
-52.0402
eV
Raw total energy
-52.0402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
2.4539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Cu2HgPd3 Cu2Pd

Computed at

2023-08-25 14:08:07.414576

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: agm006091817).

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 agm006091817
data_agm006091817
_cell_length_a     4.31986
_cell_length_b     6.06091
_cell_length_c     7.47776
_cell_angle_alpha  113.90766
_cell_angle_beta   106.78911
_cell_angle_gamma  89.99965
_cell_volume       169.81763
_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
  Pd1 Pd 0.66319 0.16319 0.32639 1.00000
  Pd2 Pd 0.33145 0.33145 0.66289 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.66855 0.66855 0.33711 1.00000
  Pd5 Pd 0.33681 0.83681 0.67361 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.82953 0.57217 0.65907 1.00000
  Cu2 Cu 0.82955 0.08690 0.65907 1.00000
  Cu3 Cu 0.50000 0.73549 1.00000 1.00000
  Cu4 Cu 0.50001 0.26451 0.00000 1.00000
  Cu5 Cu 0.17045 0.91310 0.34093 1.00000
  Cu6 Cu 0.17047 0.42783 0.34093 1.00000
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