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Pa2AlRu4

Alexandria ALEX

Alex-ID: agm005991311 · Space group: Cmmm (#65)

Basic Information

Formula
Pa2AlRu4
Alex-ID
agm005991311
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
125.72
ų
Cell a
4.0783
Å
Cell b
5.5780
Å
Cell c
5.5780
Å
α angle
97.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AlRu4
Ru
4.00 · 57.1%
Pa
2.00 · 28.6%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.5476
eV/atom
Corrected total energy
-63.6795
eV
Raw total energy
-63.6795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1729_spg10

Decomposition

PaAlRu2 Pa2AlRu5 PaRu

Computed at

2023-08-30 07:08:22

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: agm005991311).

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 agm005991311
data_agm005991311
_cell_length_a     4.07828
_cell_length_b     5.57804
_cell_length_c     5.57804
_cell_angle_alpha  97.80100
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.71959
_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
  Ru1 Ru 0.00000 0.72476 0.72476 1.00000
  Ru2 Ru 0.00000 0.27524 0.27524 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
  Ru4 Ru 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.79293 0.20707 1.00000
  Pa2 Pa 0.00000 0.20707 0.79293 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
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