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PmAg3Pd

Alexandria ALEX

Alex-ID: agm005779106 · Space group: P2_1/m (#11)

Basic Information

Formula
PmAg3Pd
Alex-ID
agm005779106
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
206.60
ų
Cell a
6.9448
Å
Cell b
5.5586
Å
Cell c
5.3667
Å
α angle
90.00
°
β angle
85.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAg3Pd
Pm
2.00 · 20.0%
Ag
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.3256
eV/atom
Corrected total energy
-40.2499
eV
Raw total energy
-40.2499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
4.4588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5494_spg11

Decomposition

PmAgPd Ag

Computed at

2023-07-05 09:20:36.060685

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: agm005779106).

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 agm005779106
data_agm005779106
_cell_length_a     6.94476
_cell_length_b     5.55859
_cell_length_c     5.36670
_cell_angle_alpha  90.00000
_cell_angle_beta   85.75375
_cell_angle_gamma  90.00000
_cell_volume       206.60248
_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 0.14330 0.75000 0.65156 1.00000
  Pm2 Pm 0.85670 0.25000 0.34844 1.00000
  Ag1 Ag 0.68821 0.50522 0.86585 1.00000
  Ag2 Ag 0.31179 0.49478 0.13415 1.00000
  Ag3 Ag 0.68821 0.99478 0.86585 1.00000
  Ag4 Ag 0.31179 0.00522 0.13415 1.00000
  Ag5 Ag 0.59103 0.75000 0.40487 1.00000
  Ag6 Ag 0.40897 0.25000 0.59513 1.00000
  Pd1 Pd 0.95819 0.75000 0.16701 1.00000
  Pd2 Pd 0.04181 0.25000 0.83299 1.00000
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