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AcHgPd2

Alexandria ALEX

Alex-ID: agm005602104 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
AcHgPd2
Alex-ID
agm005602104
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
188.84
ų
Cell a
4.4122
Å
Cell b
5.7148
Å
Cell c
7.4895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHgPd2
Ac
2.00 · 25.0%
Hg
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.6582
eV/atom
Corrected total energy
-34.9754
eV
Raw total energy
-34.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
5.3884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_35_spg51

Decomposition

AcHgPd AcHg2Pd Ac4HgPd12

Computed at

2023-07-13 06:23:49.408832

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: agm005602104).

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 agm005602104
data_agm005602104
_cell_length_a     4.41217
_cell_length_b     5.71475
_cell_length_c     7.48949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.84373
_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 0.00000 0.25000 0.73292 1.00000
  Ac2 Ac 0.00000 0.75000 0.26708 1.00000
  Hg1 Hg 0.50000 0.75000 0.63021 1.00000
  Hg2 Hg 0.50000 0.25000 0.36979 1.00000
  Pd1 Pd 0.00000 0.75000 0.86192 1.00000
  Pd2 Pd 0.00000 0.25000 0.13808 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
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