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PuCuOs

Alexandria ALEX

Alex-ID: agm005696580 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PuCuOs
Alex-ID
agm005696580
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
102.16
ų
Cell a
5.4359
Å
Cell b
5.3257
Å
Cell c
5.3257
Å
α angle
53.92
°
β angle
59.31
°
γ angle
59.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCuOs
Pu
2.00 · 33.3%
Cu
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.0386
eV/atom
Corrected total energy
-59.6745
eV
Raw total energy
-59.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.1319
Total magnetisation
9.2828
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Pu2Cu3Os PuOs2

Computed at

2023-06-17 06:55:51.630807

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: agm005696580).

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 agm005696580
data_agm005696580
_cell_length_a     5.43592
_cell_length_b     5.32574
_cell_length_c     5.32574
_cell_angle_alpha  53.92189
_cell_angle_beta   59.31327
_cell_angle_gamma  59.31328
_cell_volume       102.16351
_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 0.87944 0.37056 0.37056 1.00000
  Pu2 Pu 0.12056 0.62944 0.62944 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
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