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PmH8Pd2Rh3

Alexandria ALEX

Alex-ID: agm006642808 · Space group: P1 (#1)

Basic Information

Formula
PmH8Pd2Rh3
Alex-ID
agm006642808
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.33
ų
Cell a
5.7826
Å
Cell b
5.6680
Å
Cell c
5.3376
Å
α angle
114.63
°
β angle
78.41
°
γ angle
126.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH8Pd2Rh3
Pm
1.00 · 7.1%
H
8.00 · 57.1%
Pd
2.00 · 14.3%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.2969
eV/atom
Corrected total energy
-67.2647
eV
Raw total energy
-67.2647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1411
eV
DOS at Fermi level
2.1761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_572_spg1

Decomposition

PmH6PdRh2 H8Rh3 HPd Rh

Computed at

2024-05-14 01:51:20.334359

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: agm006642808).

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 agm006642808
data_agm006642808
_cell_length_a     5.78257
_cell_length_b     5.66797
_cell_length_c     5.33758
_cell_angle_alpha  114.63023
_cell_angle_beta   78.40538
_cell_angle_gamma  126.05312
_cell_volume       128.33329
_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 0.60064 0.79188 0.00346 1.00000
  H1 H 0.63679 0.28470 0.16869 1.00000
  H2 H 0.22811 0.75466 0.84436 1.00000
  H3 H 0.05383 0.20383 0.89825 1.00000
  H4 H 0.18203 0.76111 0.30678 1.00000
  H5 H 0.29462 0.31725 0.46915 1.00000
  H6 H 0.59450 0.78660 0.50344 1.00000
  H7 H 0.89282 0.26948 0.58670 1.00000
  H8 H 0.95992 0.82871 0.16281 1.00000
  Pd1 Pd 0.29463 0.14800 0.01259 1.00000
  Pd2 Pd 0.60054 0.29217 0.52270 1.00000
  Rh1 Rh 0.22781 0.59902 0.48993 1.00000
  Rh2 Rh 0.97088 0.97725 0.52683 1.00000
  Rh3 Rh 0.94092 0.47801 0.99699 1.00000
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