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AcPPd3

Alexandria ALEX

Alex-ID: agm005771609 · Space group: I4mm (#107)

Basic Information

Formula
AcPPd3
Alex-ID
agm005771609
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
97.68
ų
Cell a
4.2846
Å
Cell b
4.2848
Å
Cell c
6.1224
Å
α angle
69.52
°
β angle
69.52
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPPd3
Ac
1.00 · 20.0%
P
1.00 · 20.0%
Pd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8632
eV/atom
Corrected total energy
-29.4126
eV
Raw total energy
-29.4126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.3410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

AcPPd3

Computed at

2023-07-05 10:57:06.099655

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: agm005771609).

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 agm005771609
data_agm005771609
_cell_length_a     4.28461
_cell_length_b     4.28476
_cell_length_c     6.12245
_cell_angle_alpha  69.52037
_cell_angle_beta   69.51884
_cell_angle_gamma  89.96850
_cell_volume       97.68321
_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 0.39421 0.19769 0.91667 1.00000
  P1 P 0.03262 0.83614 0.64131 1.00000
  Pd1 Pd 0.63669 0.93913 0.43288 1.00000
  Pd2 Pd 0.13565 0.44019 0.43292 1.00000
  Pd3 Pd 0.80859 0.61203 0.08736 1.00000
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