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Ce6PuOs3

Alexandria ALEX

Alex-ID: agm003579040 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce6PuOs3
Alex-ID
agm003579040
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
503.92
ų
Cell a
4.4911
Å
Cell b
9.9751
Å
Cell c
12.4312
Å
α angle
115.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6PuOs3
Ce
12.00 · 60.0%
Pu
2.00 · 10.0%
Os
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.0507
eV/atom
Corrected total energy
-168.2625
eV
Raw total energy
-168.2625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.5799
Total magnetisation
14.8153
μB

Additional Information

Prototype ID

AB3C6_323_spg11

Decomposition

Ce4Os3 Ce7Os3 Pu

Computed at

2022-04-25 23:37:04.983465

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: agm003579040).

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 agm003579040
data_agm003579040
_cell_length_a     4.49106
_cell_length_b     9.97506
_cell_length_c     12.43116
_cell_angle_alpha  115.19408
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.92094
_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
  Ce1 Ce 0.75000 0.49139 0.61377 1.00000
  Ce2 Ce 0.25000 0.50861 0.38623 1.00000
  Ce3 Ce 0.75000 0.83502 0.09245 1.00000
  Ce4 Ce 0.25000 0.16498 0.90755 1.00000
  Ce5 Ce 0.75000 0.43022 0.08366 1.00000
  Ce6 Ce 0.25000 0.56978 0.91634 1.00000
  Ce7 Ce 0.75000 0.76341 0.34785 1.00000
  Ce8 Ce 0.25000 0.23659 0.65215 1.00000
  Ce9 Ce 0.75000 0.11274 0.39111 1.00000
  Ce10 Ce 0.25000 0.88726 0.60889 1.00000
  Ce11 Ce 0.75000 0.84367 0.81907 1.00000
  Ce12 Ce 0.25000 0.15633 0.18093 1.00000
  Pu1 Pu 0.75000 0.06806 0.72961 1.00000
  Pu2 Pu 0.25000 0.93194 0.27039 1.00000
  Os1 Os 0.75000 0.38448 0.80653 1.00000
  Os2 Os 0.25000 0.61552 0.19347 1.00000
  Os3 Os 0.75000 0.69791 0.53694 1.00000
  Os4 Os 0.25000 0.30209 0.46306 1.00000
  Os5 Os 0.75000 0.11906 0.02596 1.00000
  Os6 Os 0.25000 0.88094 0.97404 1.00000
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