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PmAg2Pd5

Alexandria ALEX

Alex-ID: agm005963578 · Space group: I4/mmm (#139)

Basic Information

Formula
PmAg2Pd5
Alex-ID
agm005963578
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.99
ų
Cell a
4.1979
Å
Cell b
4.1979
Å
Cell c
8.4811
Å
α angle
104.35
°
β angle
104.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAg2Pd5
Pm
1.00 · 12.5%
Ag
2.00 · 25.0%
Pd
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.4046
eV/atom
Corrected total energy
-39.6540
eV
Raw total energy
-39.6540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

AgPd PmPd3

Computed at

2023-09-03 11:30:39

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: agm005963578).

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 agm005963578
data_agm005963578
_cell_length_a     4.19791
_cell_length_b     4.19792
_cell_length_c     8.48107
_cell_angle_alpha  104.34937
_cell_angle_beta   104.32919
_cell_angle_gamma  89.99872
_cell_volume       139.99088
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.25066 0.25078 0.50133 1.00000
  Ag2 Ag 0.74934 0.74922 0.49867 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.62883 0.12876 0.25766 1.00000
  Pd3 Pd 0.12883 0.62873 0.25766 1.00000
  Pd4 Pd 0.37117 0.87124 0.74234 1.00000
  Pd5 Pd 0.87117 0.37127 0.74234 1.00000
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