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PmH4Pd2Au

Alexandria ALEX

Alex-ID: agm007494671 · Space group: Cm (#8)

Basic Information

Formula
PmH4Pd2Au
Alex-ID
agm007494671
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
93.84
ų
Cell a
4.9178
Å
Cell b
4.9178
Å
Cell c
5.3347
Å
α angle
63.12
°
β angle
63.12
°
γ angle
58.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH4Pd2Au
Pm
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.3872
eV/atom
Corrected total energy
-34.4705
eV
Raw total energy
-34.4705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
1.6589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1305_spg160

Decomposition

PdAu17 PmH7Pd5 PmAu3 PmH4Pd

Computed at

2024-03-15 18:09:49.747740

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: agm007494671).

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 agm007494671
data_agm007494671
_cell_length_a     4.91781
_cell_length_b     4.91781
_cell_length_c     5.33471
_cell_angle_alpha  63.12195
_cell_angle_beta   63.12195
_cell_angle_gamma  58.20421
_cell_volume       93.83780
_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 0.46352 0.46352 0.61965 1.00000
  H1 H 0.02033 0.02033 0.34846 1.00000
  H2 H 0.92775 0.38381 0.76807 1.00000
  H3 H 0.90942 0.90942 0.80126 1.00000
  H4 H 0.38381 0.92775 0.76807 1.00000
  Pd1 Pd 0.98091 0.98091 0.05980 1.00000
  Pd2 Pd 0.67691 0.67691 0.96711 1.00000
  Au1 Au 0.25832 0.25832 0.27772 1.00000
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