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Pm2H6PdRh2

Alexandria ALEX

Alex-ID: agm004573408 · Space group: R-3m (#166)

Basic Information

Formula
Pm2H6PdRh2
Alex-ID
agm004573408
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.09
ų
Cell a
5.1597
Å
Cell b
5.1597
Å
Cell c
6.0756
Å
α angle
64.87
°
β angle
64.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H6PdRh2
Pm
2.00 · 18.2%
H
6.00 · 54.5%
Pd
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
-0.4610
eV/atom
Corrected total energy
-53.9067
eV
Raw total energy
-53.9067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

PmH4Rh PmH3Rh Pm2HPd6 Rh

Computed at

2022-06-23 19:04:55.101739

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: agm004573408).

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 agm004573408
data_agm004573408
_cell_length_a     5.15971
_cell_length_b     5.15971
_cell_length_c     6.07565
_cell_angle_alpha  64.87325
_cell_angle_beta   64.87325
_cell_angle_gamma  60.00000
_cell_volume       122.08571
_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 0.77325 0.77325 0.68025 1.00000
  Pm2 Pm 0.22675 0.22675 0.31975 1.00000
  H1 H 0.76574 0.76574 0.26793 1.00000
  H2 H 0.20059 0.76574 0.26793 1.00000
  H3 H 0.76574 0.20059 0.26793 1.00000
  H4 H 0.23426 0.79941 0.73207 1.00000
  H5 H 0.79941 0.23426 0.73207 1.00000
  H6 H 0.23426 0.23426 0.73207 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.40032 0.40032 0.79904 1.00000
  Rh2 Rh 0.59968 0.59968 0.20096 1.00000
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