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Pm2Ag5Pd

Alexandria ALEX

Alex-ID: agm005992415 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2Ag5Pd
Alex-ID
agm005992415
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
357.43
ų
Cell a
4.0361
Å
Cell b
9.2234
Å
Cell c
9.8399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ag5Pd
Pm
4.00 · 25.0%
Ag
10.00 · 62.5%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-61.8193
eV
Raw total energy
-61.8193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
7.4624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1261_spg63

Decomposition

PmAg3 PmAgPd PmAg5

Computed at

2023-09-03 12:49:20

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: agm005992415).

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 agm005992415
data_agm005992415
_cell_length_a     4.03608
_cell_length_b     9.22340
_cell_length_c     9.83985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.63831
_cell_volume       357.42709
_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 0.82730 0.65460 0.75000 1.00000
  Pm2 Pm 0.17270 0.34540 0.25000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.21191 0.42381 0.89626 1.00000
  Ag2 Ag 0.78809 0.57619 0.10374 1.00000
  Ag3 Ag 0.21191 0.42381 0.60374 1.00000
  Ag4 Ag 0.78809 0.57619 0.39626 1.00000
  Ag5 Ag 0.36763 0.73526 0.97475 1.00000
  Ag6 Ag 0.63237 0.26474 0.02525 1.00000
  Ag7 Ag 0.36763 0.73526 0.52525 1.00000
  Ag8 Ag 0.63237 0.26474 0.47475 1.00000
  Ag9 Ag 0.61333 0.22665 0.75000 1.00000
  Ag10 Ag 0.38667 0.77335 0.25000 1.00000
  Pd1 Pd 0.45981 0.91961 0.75000 1.00000
  Pd2 Pd 0.54019 0.08039 0.25000 1.00000
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