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AcAlZnPd6

Alexandria ALEX

Alex-ID: agm005073785 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AcAlZnPd6
Alex-ID
agm005073785
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.86
ų
Cell a
5.6605
Å
Cell b
10.1844
Å
Cell c
9.3007
Å
α angle
135.46
°
β angle
107.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAlZnPd6
Ac
2.00 · 11.1%
Al
2.00 · 11.1%
Zn
2.00 · 11.1%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2534
eV/atom
Formation energy
-0.4895
eV/atom
Corrected total energy
-89.3893
eV
Raw total energy
-89.3893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
6.6792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_138_spg12

Decomposition

Ac4ZnPd12 AlZn2Pd5 AlPd2 ZnPd

Computed at

2022-08-06 08:09:24.782157

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: agm005073785).

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 agm005073785
data_agm005073785
_cell_length_a     5.66055
_cell_length_b     10.18441
_cell_length_c     9.30070
_cell_angle_alpha  135.45802
_cell_angle_beta   107.71651
_cell_angle_gamma  90.00000
_cell_volume       338.85632
_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 0.86048 0.67553 0.72096 1.00000
  Ac2 Ac 0.13952 0.32447 0.27904 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.43964 0.67839 0.87928 1.00000
  Pd2 Pd 0.95238 0.30492 0.90476 1.00000
  Pd3 Pd 0.87301 0.01139 0.22390 1.00000
  Pd4 Pd 0.40669 0.64566 0.32549 1.00000
  Pd5 Pd 0.35089 0.01139 0.22390 1.00000
  Pd6 Pd 0.91880 0.64566 0.32549 1.00000
  Pd7 Pd 0.56036 0.32161 0.12072 1.00000
  Pd8 Pd 0.04762 0.69508 0.09524 1.00000
  Pd9 Pd 0.12699 0.98861 0.77610 1.00000
  Pd10 Pd 0.59331 0.35434 0.67451 1.00000
  Pd11 Pd 0.64911 0.98861 0.77610 1.00000
  Pd12 Pd 0.08120 0.35434 0.67451 1.00000
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