Navigation

HEAS Data Platform · Materials Science Database

Ac5Pd5Au2

Alexandria ALEX

Alex-ID: agm005666972 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Pd5Au2
Alex-ID
agm005666972
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.71
ų
Cell a
4.3138
Å
Cell b
8.3705
Å
Cell c
9.6349
Å
α angle
90.72
°
β angle
77.06
°
γ angle
75.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pd5Au2
Ac
5.00 · 41.7%
Pd
5.00 · 41.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.8004
eV/atom
Corrected total energy
-62.6657
eV
Raw total energy
-62.6657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

Ac3(PdAu)2 AcPd Ac3Pd5

Computed at

2023-06-19 05:17:23.398086

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: agm005666972).

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 agm005666972
data_agm005666972
_cell_length_a     4.31377
_cell_length_b     8.37048
_cell_length_c     9.63491
_cell_angle_alpha  90.71508
_cell_angle_beta   77.06407
_cell_angle_gamma  75.06769
_cell_volume       326.71043
_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 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.67910 0.71849 0.92332 1.00000
  Ac3 Ac 0.37303 0.92764 0.32630 1.00000
  Ac4 Ac 0.62697 0.07236 0.67370 1.00000
  Ac5 Ac 0.32090 0.28151 0.07668 1.00000
  Pd1 Pd 0.71121 0.21186 0.36572 1.00000
  Pd2 Pd 0.94123 0.27992 0.83763 1.00000
  Pd3 Pd 0.05877 0.72008 0.16237 1.00000
  Pd4 Pd 0.28879 0.78814 0.63428 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.38230 0.47719 0.75821 1.00000
  Au2 Au 0.61770 0.52281 0.24179 1.00000
Get direct link