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Pa2Re3Os

Alexandria ALEX

Alex-ID: agm005686947 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Re3Os
Alex-ID
agm005686947
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.95
ų
Cell a
5.2961
Å
Cell b
5.2961
Å
Cell c
5.5013
Å
α angle
91.37
°
β angle
116.05
°
γ angle
121.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Re3Os
Pa
2.00 · 33.3%
Re
3.00 · 50.0%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.2176
eV/atom
Corrected total energy
-68.8773
eV
Raw total energy
-68.8773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PaRe2 Re PaOs

Computed at

2023-08-24 12:36:06.982939

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: agm005686947).

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 agm005686947
data_agm005686947
_cell_length_a     5.29610
_cell_length_b     5.29610
_cell_length_c     5.50126
_cell_angle_alpha  91.37381
_cell_angle_beta   116.04604
_cell_angle_gamma  121.26479
_cell_volume       111.94600
_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 0.74730 0.36935 0.11665 1.00000
  Pa2 Pa 0.25270 0.63065 0.88335 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Re3 Re 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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