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Pm2Ir3Os

Alexandria ALEX

Alex-ID: agm033183238 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Ir3Os
Alex-ID
agm033183238
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.77
ų
Cell a
5.3611
Å
Cell b
5.3611
Å
Cell c
5.3611
Å
α angle
61.56
°
β angle
61.56
°
γ angle
61.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ir3Os
Pm
2.00 · 33.3%
Ir
3.00 · 50.0%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.5698
eV/atom
Corrected total energy
-50.7329
eV
Raw total energy
-50.7329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5316
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pm5Ir3 PmIr2 Os

Computed at

2025-04-13 17:06:06

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: agm033183238).

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 agm033183238
data_agm033183238
_cell_length_a     5.36110
_cell_length_b     5.36110
_cell_length_c     5.36110
_cell_angle_alpha  61.55890
_cell_angle_beta   61.55890
_cell_angle_gamma  61.55890
_cell_volume       112.76607
_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 0.37382 0.37382 0.37382 1.00000
  Pm2 Pm 0.62618 0.62618 0.62618 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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