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AcZnPd6Au

Alexandria ALEX

Alex-ID: agm005073748 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
AcZnPd6Au
Alex-ID
agm005073748
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
365.69
ų
Cell a
6.5441
Å
Cell b
9.4992
Å
Cell c
8.2384
Å
α angle
125.21
°
β angle
113.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZnPd6Au
Ac
2.00 · 11.1%
Zn
2.00 · 11.1%
Pd
12.00 · 66.7%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4498
eV/atom
Formation energy
-0.1047
eV/atom
Corrected total energy
-81.5273
eV
Raw total energy
-81.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
5.4019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_135_spg74

Decomposition

AcPd4Au ZnPd2

Computed at

2022-08-10 04:00:11.100031

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: agm005073748).

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 agm005073748
data_agm005073748
_cell_length_a     6.54411
_cell_length_b     9.49919
_cell_length_c     8.23843
_cell_angle_alpha  125.20592
_cell_angle_beta   113.40136
_cell_angle_gamma  90.00000
_cell_volume       365.69388
_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 0.82925 0.57925 0.65850 1.00000
  Ac2 Ac 0.17075 0.42075 0.34150 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.41519 0.66519 0.83037 1.00000
  Pd2 Pd 0.93427 0.18427 0.86853 1.00000
  Pd3 Pd 0.91701 0.12572 0.26208 1.00000
  Pd4 Pd 0.34507 0.63636 0.26208 1.00000
  Pd5 Pd 0.34507 0.12572 0.26208 1.00000
  Pd6 Pd 0.91701 0.63636 0.26208 1.00000
  Pd7 Pd 0.58481 0.33481 0.16963 1.00000
  Pd8 Pd 0.06573 0.81573 0.13147 1.00000
  Pd9 Pd 0.08299 0.87428 0.73792 1.00000
  Pd10 Pd 0.65493 0.36364 0.73792 1.00000
  Pd11 Pd 0.65493 0.87428 0.73792 1.00000
  Pd12 Pd 0.08299 0.36364 0.73792 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
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