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AcPuOs

Alexandria ALEX

Alex-ID: agm005652310 · Space group: P2_1/c (#14)

Basic Information

Formula
AcPuOs
Alex-ID
agm005652310
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
338.63
ų
Cell a
7.6984
Å
Cell b
6.4439
Å
Cell c
7.4699
Å
α angle
66.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPuOs
Ac
4.00 · 33.3%
Pu
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
0.0922
eV/atom
Corrected total energy
-117.5743
eV
Raw total energy
-117.5743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
24.5837
Total magnetisation
22.0217
μB

Additional Information

Prototype ID

ABC_10037_spg14

Decomposition

Ac4Os PuOs2 Pu

Computed at

2023-06-18 06:33:50.436433

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: agm005652310).

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 agm005652310
data_agm005652310
_cell_length_a     7.69839
_cell_length_b     6.44395
_cell_length_c     7.46987
_cell_angle_alpha  66.03716
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.62625
_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
  Ac1 Ac 0.15960 0.76276 0.92142 1.00000
  Ac2 Ac 0.34040 0.76276 0.42142 1.00000
  Ac3 Ac 0.84040 0.23724 0.07858 1.00000
  Ac4 Ac 0.65960 0.23724 0.57858 1.00000
  Pu1 Pu 0.65273 0.75183 0.06954 1.00000
  Pu2 Pu 0.34727 0.24817 0.93046 1.00000
  Pu3 Pu 0.15273 0.24817 0.43046 1.00000
  Pu4 Pu 0.84727 0.75183 0.56954 1.00000
  Os1 Os 0.56796 0.60386 0.79403 1.00000
  Os2 Os 0.43204 0.39614 0.20597 1.00000
  Os3 Os 0.93204 0.60386 0.29403 1.00000
  Os4 Os 0.06796 0.39614 0.70597 1.00000
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