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Ac2Zn6PdAu

Alexandria ALEX

Alex-ID: agm004932101 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ac2Zn6PdAu
Alex-ID
agm004932101
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
234.49
ų
Cell a
6.9300
Å
Cell b
6.9308
Å
Cell c
6.9209
Å
α angle
59.92
°
β angle
59.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Zn6PdAu
Ac
2.00 · 20.0%
Zn
6.00 · 60.0%
Pd
1.00 · 10.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
-0.2663
eV/atom
Corrected total energy
-27.0198
eV
Raw total energy
-27.0198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ac3(ZnAu2)2 AcZn9Pd2 AcZn4 Ac(Zn2Pd)2

Computed at

2022-08-06 05:14:52.686932

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: agm004932101).

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 agm004932101
data_agm004932101
_cell_length_a     6.93004
_cell_length_b     6.93080
_cell_length_c     6.92093
_cell_angle_alpha  59.91751
_cell_angle_beta   59.92192
_cell_angle_gamma  89.99769
_cell_volume       234.48751
_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 0.75006 0.25008 0.49986 1.00000
  Ac2 Ac 0.24994 0.74992 0.50014 1.00000
  Zn1 Zn 0.24649 0.24649 0.50695 1.00000
  Zn2 Zn 0.75347 0.75344 0.99993 1.00000
  Zn3 Zn 0.24670 0.75351 0.00000 1.00000
  Zn4 Zn 0.75330 0.24649 0.00000 1.00000
  Zn5 Zn 0.24653 0.24656 0.00008 1.00000
  Zn6 Zn 0.75351 0.75351 0.49305 1.00000
  Pd1 Pd 1.00000 1.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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