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PmIrOs

Alexandria ALEX

Alex-ID: agm005697329 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PmIrOs
Alex-ID
agm005697329
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
112.82
ų
Cell a
5.2088
Å
Cell b
5.4556
Å
Cell c
5.4556
Å
α angle
60.93
°
β angle
61.49
°
γ angle
61.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmIrOs
Pm
2.00 · 33.3%
Ir
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-0.4333
eV/atom
Corrected total energy
-52.2825
eV
Raw total energy
-52.2825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.8493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Pm5Ir3 PmIr2 Os

Computed at

2023-06-18 05:37:05.516648

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: agm005697329).

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 agm005697329
data_agm005697329
_cell_length_a     5.20882
_cell_length_b     5.45557
_cell_length_c     5.45557
_cell_angle_alpha  60.92653
_cell_angle_beta   61.48521
_cell_angle_gamma  61.48520
_cell_volume       112.81767
_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 0.87637 0.37363 0.37363 1.00000
  Pm2 Pm 0.12363 0.62637 0.62637 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
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