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PmH3Pd

Alexandria ALEX

Alex-ID: agm005758673 · Space group: Cm (#8)

Basic Information

Formula
PmH3Pd
Alex-ID
agm005758673
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.61
ų
Cell a
3.8181
Å
Cell b
4.9722
Å
Cell c
6.2444
Å
α angle
93.49
°
β angle
107.84
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH3Pd
Pm
2.00 · 20.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.6034
eV/atom
Corrected total energy
-45.3591
eV
Raw total energy
-45.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1007
eV
DOS at Fermi level
2.2525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2147_spg8

Decomposition

PmH3 PmH4Pd Pm2HPd6

Computed at

2023-07-04 02:33:12.754416

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: agm005758673).

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 agm005758673
data_agm005758673
_cell_length_a     3.81806
_cell_length_b     4.97217
_cell_length_c     6.24444
_cell_angle_alpha  93.48912
_cell_angle_beta   107.83860
_cell_angle_gamma  90.00902
_cell_volume       112.61440
_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 0.20505 0.97208 0.76449 1.00000
  Pm2 Pm 0.93164 0.47216 0.21837 1.00000
  H1 H 0.76474 0.20158 0.88350 1.00000
  H2 H 0.58739 0.75457 0.53090 1.00000
  H3 H 0.36707 0.71469 0.08959 1.00000
  H4 H 0.99024 0.99425 0.33573 1.00000
  H5 H 0.37491 0.23752 0.10518 1.00000
  H6 H 0.14906 0.45438 0.65310 1.00000
  Pd1 Pd 0.64711 0.43945 0.65024 1.00000
  Pd2 Pd 0.48112 0.98356 0.31689 1.00000
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