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AcAgP2Pd5

Alexandria ALEX

Alex-ID: agm005171072 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcAgP2Pd5
Alex-ID
agm005171072
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.78
ų
Cell a
4.6168
Å
Cell b
4.6168
Å
Cell c
8.2937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAgP2Pd5
Ac
1.00 · 11.1%
Ag
1.00 · 11.1%
P
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
-0.4731
eV/atom
Corrected total energy
-48.0013
eV
Raw total energy
-48.0013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Ac2(P2Pd7)3 AcP2Pd3 AcPPd Ag

Computed at

2023-01-17 20:40:06.409804

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: agm005171072).

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 agm005171072
data_agm005171072
_cell_length_a     4.61684
_cell_length_b     4.61684
_cell_length_c     8.29367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.78158
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.21973 1.00000
  P2 P 0.50000 0.50000 0.78027 1.00000
  Pd1 Pd 0.00000 0.50000 0.18561 1.00000
  Pd2 Pd 0.50000 0.00000 0.18561 1.00000
  Pd3 Pd 0.00000 0.50000 0.81439 1.00000
  Pd4 Pd 0.50000 0.00000 0.81439 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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