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Pu2AlB2OsRu4

Alexandria ALEX

Alex-ID: agm011361092 · Space group: P4/mbm (#127)

Basic Information

Formula
Pu2AlB2OsRu4
Alex-ID
agm011361092
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
285.67
ų
Cell a
9.6148
Å
Cell b
9.6148
Å
Cell c
3.0902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2AlB2OsRu4
Pu
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Os
2.00 · 10.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.3939
eV/atom
Corrected total energy
-196.0720
eV
Raw total energy
-196.0720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7201
Total magnetisation
15.1194
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

PuB2Os PuOs2 Pu2AlB2Ru5 PuAl7Ru8 Os

Computed at

2024-08-25 00:08:21.903857

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: agm011361092).

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 agm011361092
data_agm011361092
_cell_length_a     9.61481
_cell_length_b     9.61481
_cell_length_c     3.09017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.66911
_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
  Pu1 Pu 0.67821 0.17821 0.00000 1.00000
  Pu2 Pu 0.32179 0.82179 0.00000 1.00000
  Pu3 Pu 0.17821 0.32179 0.00000 1.00000
  Pu4 Pu 0.82179 0.67821 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.12198 0.62198 0.00000 1.00000
  B2 B 0.87802 0.37802 0.00000 1.00000
  B3 B 0.62198 0.87802 0.00000 1.00000
  B4 B 0.37802 0.12198 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.56933 0.71696 0.50000 1.00000
  Ru2 Ru 0.43067 0.28304 0.50000 1.00000
  Ru3 Ru 0.06933 0.78304 0.50000 1.00000
  Ru4 Ru 0.93067 0.21696 0.50000 1.00000
  Ru5 Ru 0.28304 0.56933 0.50000 1.00000
  Ru6 Ru 0.71696 0.43067 0.50000 1.00000
  Ru7 Ru 0.21696 0.06933 0.50000 1.00000
  Ru8 Ru 0.78304 0.93067 0.50000 1.00000
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