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Pm8Pd2Rh3

Alexandria ALEX

Alex-ID: agm005643564 · Space group: Cmmm (#65)

Basic Information

Formula
Pm8Pd2Rh3
Alex-ID
agm005643564
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
350.62
ų
Cell a
4.9375
Å
Cell b
10.0140
Å
Cell c
8.6766
Å
α angle
125.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Pd2Rh3
Pm
8.00 · 61.5%
Pd
2.00 · 15.4%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.5333
eV/atom
Corrected total energy
-77.3783
eV
Raw total energy
-77.3783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Pm5Rh3 Pm7Rh3 PmPd

Computed at

2023-06-16 06:57:20.090647

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: agm005643564).

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 agm005643564
data_agm005643564
_cell_length_a     4.93751
_cell_length_b     10.01399
_cell_length_c     8.67656
_cell_angle_alpha  125.18492
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99999
_cell_volume       350.62428
_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 0.00000 0.62051 0.24076 1.00000
  Pm2 Pm 1.00000 0.37949 0.75924 1.00000
  Pm3 Pm 1.00000 0.12160 0.24274 1.00000
  Pm4 Pm 0.00000 0.87840 0.75726 1.00000
  Pm5 Pm 0.50000 0.63151 0.75824 1.00000
  Pm6 Pm 0.50000 0.12626 0.75827 1.00000
  Pm7 Pm 0.50000 0.87374 0.24173 1.00000
  Pm8 Pm 0.50000 0.36849 0.24175 1.00000
  Pd1 Pd 0.50000 0.25385 0.50706 1.00000
  Pd2 Pd 0.50000 0.74615 0.49294 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 1.00000 0.25158 0.99992 1.00000
  Rh3 Rh 0.00000 0.74842 0.00008 1.00000
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