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Ac8Hg6Pd

Alexandria ALEX

Alex-ID: agm072973141 · Space group: R-3 (#148)

Basic Information

Formula
Ac8Hg6Pd
Alex-ID
agm072973141
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
555.67
ų
Cell a
8.5935
Å
Cell b
8.5935
Å
Cell c
8.5935
Å
α angle
71.73
°
β angle
71.73
°
γ angle
71.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Hg6Pd
Ac
8.00 · 53.3%
Hg
6.00 · 40.0%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.3486
eV/atom
Corrected total energy
-45.4557
eV
Raw total energy
-45.4557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
20.6604
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ac7Pd3 AcHg AcPd

Computed at

2024-10-07 02:29:17.410805

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: agm072973141).

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 agm072973141
data_agm072973141
_cell_length_a     8.59346
_cell_length_b     8.59346
_cell_length_c     8.59346
_cell_angle_alpha  71.72583
_cell_angle_beta   71.72583
_cell_angle_gamma  71.72583
_cell_volume       555.66796
_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
  Ac1 Ac 0.67564 0.67564 0.67564 1.00000
  Ac2 Ac 0.32436 0.32436 0.32436 1.00000
  Ac3 Ac 0.16578 0.66095 0.89640 1.00000
  Ac4 Ac 0.66095 0.89640 0.16578 1.00000
  Ac5 Ac 0.89640 0.16578 0.66095 1.00000
  Ac6 Ac 0.83422 0.33905 0.10360 1.00000
  Ac7 Ac 0.33905 0.10360 0.83422 1.00000
  Ac8 Ac 0.10360 0.83422 0.33905 1.00000
  Hg1 Hg 0.92726 0.53095 0.32971 1.00000
  Hg2 Hg 0.53095 0.32971 0.92726 1.00000
  Hg3 Hg 0.32971 0.92726 0.53095 1.00000
  Hg4 Hg 0.07274 0.46905 0.67029 1.00000
  Hg5 Hg 0.46905 0.67029 0.07274 1.00000
  Hg6 Hg 0.67029 0.07274 0.46905 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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