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AcPd4

Alexandria ALEX

Alex-ID: agm005545339 · Space group: Imma (#74)

Basic Information

Formula
AcPd4
Alex-ID
agm005545339
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
195.13
ų
Cell a
4.4959
Å
Cell b
6.1595
Å
Cell c
8.0117
Å
α angle
112.61
°
β angle
106.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPd4
Ac
2.00 · 20.0%
Pd
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.5758
eV/atom
Corrected total energy
-55.5173
eV
Raw total energy
-55.5173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
6.6408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

AcPd5 Ac4Pd13

Computed at

2023-05-29 01:26:17.114215

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: agm005545339).

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 agm005545339
data_agm005545339
_cell_length_a     4.49594
_cell_length_b     6.15947
_cell_length_c     8.01172
_cell_angle_alpha  112.60672
_cell_angle_beta   106.29512
_cell_angle_gamma  90.00000
_cell_volume       195.12855
_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 0.88967 0.13967 0.77935 1.00000
  Ac2 Ac 0.11033 0.86033 0.22065 1.00000
  Pd1 Pd 0.11324 0.36324 0.22648 1.00000
  Pd2 Pd 0.88676 0.63676 0.77351 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.69575 0.22641 0.39150 1.00000
  Pd6 Pd 0.30425 0.77359 0.60850 1.00000
  Pd7 Pd 0.30425 0.33490 0.60850 1.00000
  Pd8 Pd 0.69575 0.66510 0.39150 1.00000
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