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Ac2HgPdAu

Alexandria ALEX

Alex-ID: agm005002575 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac2HgPdAu
Alex-ID
agm005002575
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
305.54
ų
Cell a
4.9409
Å
Cell b
8.4842
Å
Cell c
8.3796
Å
α angle
119.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2HgPdAu
Ac
4.00 · 40.0%
Hg
2.00 · 20.0%
Pd
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.6544
eV/atom
Corrected total energy
-40.6396
eV
Raw total energy
-40.6396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1576_spg11

Decomposition

Ac2HgAu2 Ac2HgPd2

Computed at

2022-07-05 00:23:51.054751

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: agm005002575).

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 agm005002575
data_agm005002575
_cell_length_a     4.94092
_cell_length_b     8.48425
_cell_length_c     8.37959
_cell_angle_alpha  119.56196
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.54459
_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 0.75000 0.74152 0.64225 1.00000
  Ac2 Ac 0.75000 0.74127 0.09910 1.00000
  Ac3 Ac 0.25000 0.25848 0.35775 1.00000
  Ac4 Ac 0.25000 0.25873 0.90090 1.00000
  Hg1 Hg 0.25000 0.67901 0.33958 1.00000
  Hg2 Hg 0.75000 0.32099 0.66042 1.00000
  Pd1 Pd 0.25000 0.53057 0.76518 1.00000
  Pd2 Pd 0.75000 0.46943 0.23482 1.00000
  Au1 Au 0.25000 0.90044 0.95021 1.00000
  Au2 Au 0.75000 0.09956 0.04979 1.00000
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