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Pm2Pd4Au5

Alexandria ALEX

Alex-ID: agm005660097 · Space group: Immm (#71)

Basic Information

Formula
Pm2Pd4Au5
Alex-ID
agm005660097
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.10
ų
Cell a
5.4806
Å
Cell b
6.9368
Å
Cell c
6.9633
Å
α angle
77.62
°
β angle
66.55
°
γ angle
67.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pd4Au5
Pm
2.00 · 18.2%
Pd
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0752
eV/atom
Formation energy
-0.5213
eV/atom
Corrected total energy
-52.3938
eV
Raw total energy
-52.3938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_152_spg71

Decomposition

Pm(PdAu2)2 Pm2Pd3Au4 Pm2Pd5Au

Computed at

2023-06-24 08:01:56.860710

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: agm005660097).

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 agm005660097
data_agm005660097
_cell_length_a     5.48061
_cell_length_b     6.93682
_cell_length_c     6.96327
_cell_angle_alpha  77.62078
_cell_angle_beta   66.55469
_cell_angle_gamma  67.05099
_cell_volume       223.10033
_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 0.26390 0.73553 0.73562 1.00000
  Pm2 Pm 0.73610 0.26447 0.26438 1.00000
  Pd1 Pd 0.24728 0.08539 0.42045 1.00000
  Pd2 Pd 0.75272 0.91461 0.57955 1.00000
  Pd3 Pd 0.75276 0.57974 0.91446 1.00000
  Pd4 Pd 0.24724 0.42026 0.08554 1.00000
  Au1 Au 0.25085 0.20965 0.79037 1.00000
  Au2 Au 0.74915 0.79035 0.20963 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.75026 0.20714 0.79290 1.00000
  Au5 Au 0.24974 0.79286 0.20710 1.00000
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