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AcCuAs2Pd5

Alexandria ALEX

Alex-ID: agm005170901 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcCuAs2Pd5
Alex-ID
agm005170901
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
173.89
ų
Cell a
4.8611
Å
Cell b
4.8611
Å
Cell c
7.3590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCuAs2Pd5
Ac
1.00 · 11.1%
Cu
1.00 · 11.1%
As
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
-0.3630
eV/atom
Corrected total energy
-46.7986
eV
Raw total energy
-46.7986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Ac(AsPd2)2 Cu2Pd Cu5AsPd6 AcPd5

Computed at

2023-01-20 00:34:30.390194

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: agm005170901).

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 agm005170901
data_agm005170901
_cell_length_a     4.86110
_cell_length_b     4.86110
_cell_length_c     7.35899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.89490
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.16967 1.00000
  As2 As 0.50000 0.50000 0.83033 1.00000
  Pd1 Pd 0.00000 0.50000 0.19655 1.00000
  Pd2 Pd 0.50000 0.00000 0.19655 1.00000
  Pd3 Pd 0.00000 0.50000 0.80345 1.00000
  Pd4 Pd 0.50000 0.00000 0.80345 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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