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Pa2BeOs3

Alexandria ALEX

Alex-ID: agm005694327 · Space group: R-3m (#166)

Basic Information

Formula
Pa2BeOs3
Alex-ID
agm005694327
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
101.90
ų
Cell a
4.9780
Å
Cell b
4.9780
Å
Cell c
4.9780
Å
α angle
67.92
°
β angle
67.92
°
γ angle
67.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2BeOs3
Pa
2.00 · 33.3%
Be
1.00 · 16.7%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.3528
eV/atom
Corrected total energy
-58.5298
eV
Raw total energy
-58.5298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Be3Os2 Os PaOs

Computed at

2023-08-07 05:44:48.981429

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: agm005694327).

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 agm005694327
data_agm005694327
_cell_length_a     4.97802
_cell_length_b     4.97802
_cell_length_c     4.97802
_cell_angle_alpha  67.92255
_cell_angle_beta   67.92254
_cell_angle_gamma  67.92254
_cell_volume       101.90238
_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 0.37322 0.37322 0.37322 1.00000
  Pa2 Pa 0.62678 0.62678 0.62678 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
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