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Ac4PdAuCl2

Alexandria ALEX

Alex-ID: agm004862091 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4PdAuCl2
Alex-ID
agm004862091
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
261.00
ų
Cell a
4.5342
Å
Cell b
7.7653
Å
Cell c
7.8754
Å
α angle
70.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4PdAuCl2
Ac
4.00 · 50.0%
Pd
1.00 · 12.5%
Au
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-1.3030
eV/atom
Corrected total energy
-37.8354
eV
Raw total energy
-37.8354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6233
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ac7Pd3 AcAu AcCl3

Computed at

2022-07-13 13:10:42.506205

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: agm004862091).

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 agm004862091
data_agm004862091
_cell_length_a     4.53419
_cell_length_b     7.76530
_cell_length_c     7.87541
_cell_angle_alpha  70.26659
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99967
_cell_volume       261.00363
_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 0.73371 0.74828 1.00000
  Ac2 Ac 1.00000 0.26629 0.25172 1.00000
  Ac3 Ac 0.50000 0.72999 0.26204 1.00000
  Ac4 Ac 0.50000 0.27001 0.73795 1.00000
  Pd1 Pd 0.00000 0.49999 0.50000 1.00000
  Au1 Au 0.50000 0.50000 1.00000 1.00000
  Cl1 Cl 0.00000 0.00000 1.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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