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HEAS Data Platform · Materials Science Database

Pm8Ir2Rh

Alexandria ALEX

Alex-ID: agm006022656 · Space group: Cm (#8)

Basic Information

Formula
Pm8Ir2Rh
Alex-ID
agm006022656
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
319.28
ų
Cell a
6.3245
Å
Cell b
7.6300
Å
Cell c
7.6300
Å
α angle
112.63
°
β angle
100.95
°
γ angle
100.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Ir2Rh
Pm
8.00 · 72.7%
Ir
2.00 · 18.2%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.3773
eV/atom
Corrected total energy
-67.2285
eV
Raw total energy
-67.2285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Pm3Rh Pm5Ir2

Computed at

2023-09-29 20:20:20

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: agm006022656).

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 agm006022656
data_agm006022656
_cell_length_a     6.32446
_cell_length_b     7.63004
_cell_length_c     7.63004
_cell_angle_alpha  112.63463
_cell_angle_beta   100.95143
_cell_angle_gamma  100.95143
_cell_volume       319.27514
_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 0.59092 0.34631 0.08271 1.00000
  Pm2 Pm 0.59092 0.08271 0.34631 1.00000
  Pm3 Pm 0.17834 0.36051 0.36051 1.00000
  Pm4 Pm 0.98644 0.20742 0.79340 1.00000
  Pm5 Pm 0.98644 0.79340 0.20742 1.00000
  Pm6 Pm 0.79498 0.64528 0.64528 1.00000
  Pm7 Pm 0.36878 0.92246 0.65933 1.00000
  Pm8 Pm 0.36878 0.65933 0.92246 1.00000
  Ir1 Ir 0.48667 0.69180 0.31831 1.00000
  Ir2 Ir 0.48667 0.31831 0.69180 1.00000
  Rh1 Rh 0.16072 0.00641 0.00641 1.00000
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