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PmReOs

Alexandria ALEX

Alex-ID: agm005691973 · Space group: Imma (#74)

Basic Information

Formula
PmReOs
Alex-ID
agm005691973
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
114.94
ų
Cell a
5.4468
Å
Cell b
5.4468
Å
Cell c
5.4468
Å
α angle
91.38
°
β angle
115.68
°
γ angle
122.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmReOs
Pm
2.00 · 33.3%
Re
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-57.4091
eV
Raw total energy
-57.4091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.1797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

Re5Os3 Pm5Os2

Computed at

2023-06-18 05:46:26.433872

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: agm005691973).

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 agm005691973
data_agm005691973
_cell_length_a     5.44678
_cell_length_b     5.44678
_cell_length_c     5.44678
_cell_angle_alpha  91.37834
_cell_angle_beta   115.68210
_cell_angle_gamma  122.85864
_cell_volume       114.93657
_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 0.25000 0.12492 0.87492 1.00000
  Pm2 Pm 0.75000 0.87508 0.12508 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
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