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Pm2HPd6Pb

Alexandria ALEX

Alex-ID: agm004930751 · Space group: C2/m (#12)

Basic Information

Formula
Pm2HPd6Pb
Alex-ID
agm004930751
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.17
ų
Cell a
5.7268
Å
Cell b
7.3350
Å
Cell c
5.7301
Å
α angle
66.37
°
β angle
60.76
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HPd6Pb
Pm
2.00 · 20.0%
H
1.00 · 10.0%
Pd
6.00 · 60.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.5647
eV/atom
Corrected total energy
-53.2528
eV
Raw total energy
-53.2528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

PmPdPb Pm2HPd6 PmH3 PdPb2

Computed at

2022-07-23 18:18:46.265449

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: agm004930751).

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 agm004930751
data_agm004930751
_cell_length_a     5.72678
_cell_length_b     7.33501
_cell_length_c     5.73007
_cell_angle_alpha  66.36919
_cell_angle_beta   60.75769
_cell_angle_gamma  90.35376
_cell_volume       186.16855
_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 0.75007 0.20192 0.55442 1.00000
  Pm2 Pm 0.24993 0.79809 0.44557 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.30972 0.35802 0.45883 1.00000
  Pd2 Pd 0.70844 0.72233 0.97881 1.00000
  Pd3 Pd 0.18941 0.64686 0.04041 1.00000
  Pd4 Pd 0.81059 0.35313 0.95960 1.00000
  Pd5 Pd 0.29156 0.27767 0.02120 1.00000
  Pd6 Pd 0.69027 0.64198 0.54118 1.00000
  Pb1 Pb 1.00000 1.00000 0.00000 1.00000
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