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Ac3(PPd)4

Alexandria ALEX

Alex-ID: agm003379334 · Space group: Immm (#71)

Basic Information

Formula
Ac3(PPd)4
Alex-ID
agm003379334
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
231.07
ų
Cell a
4.3387
Å
Cell b
4.2886
Å
Cell c
12.7868
Å
α angle
80.37
°
β angle
80.24
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(PPd)4
Ac
3.00 · 27.3%
P
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.0856
eV/atom
Corrected total energy
-66.6779
eV
Raw total energy
-66.6779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ac(PPd)2 AcPPd

Computed at

2022-02-09 05:40:56.480709

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: agm003379334).

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 agm003379334
data_agm003379334
_cell_length_a     4.33872
_cell_length_b     4.28861
_cell_length_c     12.78676
_cell_angle_alpha  80.36892
_cell_angle_beta   80.24074
_cell_angle_gamma  90.03578
_cell_volume       231.07326
_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 0.14995 0.65033 0.69972 1.00000
  Ac2 Ac 0.85007 0.34969 0.30028 1.00000
  Ac3 Ac 0.00002 0.00002 1.00000 1.00000
  P1 P 0.54711 0.54713 0.90506 1.00000
  P2 P 0.45292 0.45290 0.09494 1.00000
  P3 P 0.30452 0.80543 0.38866 1.00000
  P4 P 0.69551 0.19460 0.61134 1.00000
  Pd1 Pd 0.59510 0.09483 0.80899 1.00000
  Pd2 Pd 0.25281 0.24989 0.49981 1.00000
  Pd3 Pd 0.74723 0.75014 0.50020 1.00000
  Pd4 Pd 0.40492 0.90520 0.19101 1.00000
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