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Ac2Hg5Pd

Alexandria ALEX

Alex-ID: agm005994531 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac2Hg5Pd
Alex-ID
agm005994531
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
451.85
ų
Cell a
4.2260
Å
Cell b
10.7004
Å
Cell c
10.1931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Hg5Pd
Ac
4.00 · 25.0%
Hg
10.00 · 62.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.3919
eV/atom
Corrected total energy
-36.6992
eV
Raw total energy
-36.6992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
6.5894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1261_spg63

Decomposition

AcHg3 AcHg2Pd

Computed at

2023-09-03 13:39:40

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: agm005994531).

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 agm005994531
data_agm005994531
_cell_length_a     4.22595
_cell_length_b     10.70039
_cell_length_c     10.19309
_cell_angle_alpha  90.00007
_cell_angle_beta   90.00000
_cell_angle_gamma  101.38889
_cell_volume       451.84872
_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 0.82487 0.64974 0.75000 1.00000
  Ac2 Ac 0.17513 0.35026 0.25000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.21308 0.42616 0.89519 1.00000
  Hg2 Hg 0.78692 0.57384 0.10481 1.00000
  Hg3 Hg 0.21308 0.42616 0.60481 1.00000
  Hg4 Hg 0.78692 0.57384 0.39519 1.00000
  Hg5 Hg 0.37156 0.74312 0.99285 1.00000
  Hg6 Hg 0.62844 0.25688 0.00715 1.00000
  Hg7 Hg 0.37156 0.74312 0.50715 1.00000
  Hg8 Hg 0.62844 0.25688 0.49285 1.00000
  Hg9 Hg 0.57112 0.14224 0.75000 1.00000
  Hg10 Hg 0.42888 0.85776 0.25000 1.00000
  Pd1 Pd 0.43780 0.87560 0.75000 1.00000
  Pd2 Pd 0.56220 0.12440 0.25000 1.00000
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