Navigation

HEAS Data Platform · Materials Science Database

Ac3Zn8Pd3

Alexandria ALEX

Alex-ID: agm005683932 · Space group: Immm (#71)

Basic Information

Formula
Ac3Zn8Pd3
Alex-ID
agm005683932
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
291.52
ų
Cell a
4.4468
Å
Cell b
8.5566
Å
Cell c
8.5566
Å
α angle
70.86
°
β angle
74.94
°
γ angle
74.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn8Pd3
Ac
3.00 · 21.4%
Zn
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.4660
eV/atom
Corrected total energy
-44.6537
eV
Raw total energy
-44.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7428
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

AcZn4 Ac(Zn2Pd)2 AcZnPd

Computed at

2023-06-29 11:46:24.219437

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: agm005683932).

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 agm005683932
data_agm005683932
_cell_length_a     4.44677
_cell_length_b     8.55661
_cell_length_c     8.55661
_cell_angle_alpha  70.85910
_cell_angle_beta   74.93919
_cell_angle_gamma  74.93919
_cell_volume       291.51547
_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 0.50000 0.50000 1.00000
  Ac2 Ac 0.82596 0.17404 0.17404 1.00000
  Ac3 Ac 0.17404 0.82596 0.82596 1.00000
  Zn1 Zn 0.62049 0.10267 0.65636 1.00000
  Zn2 Zn 0.37951 0.89733 0.34364 1.00000
  Zn3 Zn 0.62049 0.65636 0.10267 1.00000
  Zn4 Zn 0.37951 0.34364 0.89733 1.00000
  Zn5 Zn 0.82234 0.82157 0.53375 1.00000
  Zn6 Zn 0.17766 0.17843 0.46625 1.00000
  Zn7 Zn 0.82234 0.53375 0.82157 1.00000
  Zn8 Zn 0.17766 0.46625 0.17843 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 1.00000 0.76839 0.23161 1.00000
  Pd3 Pd 0.00000 0.23161 0.76839 1.00000
Get direct link