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Pa2BeRu3

Alexandria ALEX

Alex-ID: agm005693545 · Space group: R-3m (#166)

Basic Information

Formula
Pa2BeRu3
Alex-ID
agm005693545
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.37
ų
Cell a
4.8953
Å
Cell b
4.8953
Å
Cell c
4.8953
Å
α angle
70.14
°
β angle
70.14
°
γ angle
70.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2BeRu3
Pa
2.00 · 33.3%
Be
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.4869
eV/atom
Corrected total energy
-53.4722
eV
Raw total energy
-53.4722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
4.9604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_15_spg166

Decomposition

Pa3Be2Ru5 PaRu

Computed at

2023-08-07 05:47:14.938726

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: agm005693545).

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 agm005693545
data_agm005693545
_cell_length_a     4.89531
_cell_length_b     4.89532
_cell_length_c     4.89531
_cell_angle_alpha  70.13597
_cell_angle_beta   70.13597
_cell_angle_gamma  70.13597
_cell_volume       100.37480
_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 0.36692 0.36692 0.36692 1.00000
  Pa2 Pa 0.63308 0.63308 0.63308 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
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