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PHPdRh

Alexandria ALEX

Alex-ID: agm007474245 · Space group: C2/m (#12)

Basic Information

Formula
PHPdRh
Alex-ID
agm007474245
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.25
ų
Cell a
5.2406
Å
Cell b
5.2406
Å
Cell c
6.1557
Å
α angle
73.62
°
β angle
73.62
°
γ angle
38.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PHPdRh
P
2.00 · 25.0%
H
2.00 · 25.0%
Pd
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-0.3209
eV/atom
Corrected total energy
-44.9551
eV
Raw total energy
-44.9551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1034
eV
DOS at Fermi level
2.5895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1466_spg1

Decomposition

P2H4Pd PPd3 H4Pd PRh2

Computed at

2024-03-16 10:24:54.718503

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: agm007474245).

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 agm007474245
data_agm007474245
_cell_length_a     5.24064
_cell_length_b     5.24064
_cell_length_c     6.15574
_cell_angle_alpha  73.61943
_cell_angle_beta   73.61943
_cell_angle_gamma  38.87295
_cell_volume       101.24739
_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
  P1 P 0.41617 0.41617 0.79741 1.00000
  P2 P 0.58383 0.58383 0.20259 1.00000
  H1 H 0.83199 0.83199 0.50896 1.00000
  H2 H 0.16801 0.16801 0.49104 1.00000
  Pd1 Pd 0.14909 0.14909 0.93389 1.00000
  Pd2 Pd 0.85091 0.85091 0.06611 1.00000
  Rh1 Rh 0.63309 0.63309 0.54029 1.00000
  Rh2 Rh 0.36691 0.36691 0.45971 1.00000
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