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Ac3Hg3Pd2

Alexandria ALEX

Alex-ID: agm003331663 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3Hg3Pd2
Alex-ID
agm003331663
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
454.46
ų
Cell a
4.3121
Å
Cell b
6.1404
Å
Cell c
18.3308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Hg3Pd2
Ac
6.00 · 37.5%
Hg
6.00 · 37.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.6063
eV/atom
Corrected total energy
-57.2879
eV
Raw total energy
-57.2879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Ac3(Hg2Pd)2 Ac2HgPd2 Ac3Hg4

Computed at

2022-01-22 22:28:43.425491

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: agm003331663).

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 agm003331663
data_agm003331663
_cell_length_a     4.31211
_cell_length_b     6.14043
_cell_length_c     18.33076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.55612
_cell_volume       454.46220
_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 0.92813 0.85626 0.39621 1.00000
  Ac2 Ac 0.07187 0.14374 0.89621 1.00000
  Ac3 Ac 0.92813 0.85626 0.10379 1.00000
  Ac4 Ac 0.07187 0.14374 0.60379 1.00000
  Ac5 Ac 0.66495 0.32989 0.25000 1.00000
  Ac6 Ac 0.33505 0.67011 0.75000 1.00000
  Hg1 Hg 0.64192 0.28383 0.46475 1.00000
  Hg2 Hg 0.35808 0.71617 0.96475 1.00000
  Hg3 Hg 0.64192 0.28383 0.03525 1.00000
  Hg4 Hg 0.35808 0.71617 0.53525 1.00000
  Hg5 Hg 0.38522 0.77044 0.25000 1.00000
  Hg6 Hg 0.61478 0.22956 0.75000 1.00000
  Pd1 Pd 0.77420 0.54840 0.87539 1.00000
  Pd2 Pd 0.22580 0.45160 0.37539 1.00000
  Pd3 Pd 0.77420 0.54840 0.62461 1.00000
  Pd4 Pd 0.22580 0.45160 0.12461 1.00000
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