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PaReOs

Alexandria ALEX

Alex-ID: agm005697969 · Space group: Amm2 (#38)

Basic Information

Formula
PaReOs
Alex-ID
agm005697969
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
221.43
ų
Cell a
5.5752
Å
Cell b
5.5752
Å
Cell c
8.3745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaReOs
Pa
4.00 · 33.3%
Re
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.2622
eV/atom
Corrected total energy
-135.8526
eV
Raw total energy
-135.8526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
14.1877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Re PaOs

Computed at

2023-06-18 07:29:32.087485

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: agm005697969).

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 agm005697969
data_agm005697969
_cell_length_a     5.57524
_cell_length_b     5.57523
_cell_length_c     8.37453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.71816
_cell_volume       221.42904
_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
  Pa1 Pa 0.66888 0.33114 0.67669 1.00000
  Pa2 Pa 0.33043 0.66957 0.82588 1.00000
  Pa3 Pa 0.33043 0.66957 0.17412 1.00000
  Pa4 Pa 0.66888 0.33114 0.32331 1.00000
  Re1 Re 0.99753 0.00247 0.75126 1.00000
  Re2 Re 0.99753 0.00247 0.24874 1.00000
  Re3 Re 0.17426 0.33808 0.50000 1.00000
  Re4 Re 0.66193 0.82574 0.50000 1.00000
  Os1 Os 0.17387 0.82614 0.50000 1.00000
  Os2 Os 0.82681 0.65988 0.00000 1.00000
  Os3 Os 0.34013 0.17319 0.00000 1.00000
  Os4 Os 0.82953 0.17047 0.00000 1.00000
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