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Ac2Zn4PdAu3

Alexandria ALEX

Alex-ID: agm004534629 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2Zn4PdAu3
Alex-ID
agm004534629
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
218.35
ų
Cell a
4.5320
Å
Cell b
4.5320
Å
Cell c
10.6310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Zn4PdAu3
Ac
2.00 · 20.0%
Zn
4.00 · 40.0%
Pd
1.00 · 10.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.5816
eV/atom
Corrected total energy
-34.1707
eV
Raw total energy
-34.1707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

AcZn9Pd2 Ac(Zn2Pd)2 AcZnAu2

Computed at

2022-06-21 22:51:01.051592

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: agm004534629).

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 agm004534629
data_agm004534629
_cell_length_a     4.53197
_cell_length_b     4.53197
_cell_length_c     10.63096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.34680
_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 0.50000 0.00000 0.25610 1.00000
  Ac2 Ac 0.00000 0.50000 0.74390 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.61978 1.00000
  Zn4 Zn 0.00000 0.50000 0.38022 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.86592 1.00000
  Au3 Au 0.00000 0.50000 0.13408 1.00000
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