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Ce5Pu2Os5

Alexandria ALEX

Alex-ID: agm003374787 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Pu2Os5
Alex-ID
agm003374787
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.65
ų
Cell a
3.9286
Å
Cell b
6.8192
Å
Cell c
11.8266
Å
α angle
105.94
°
β angle
90.00
°
γ angle
106.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Pu2Os5
Ce
5.00 · 41.7%
Pu
2.00 · 16.7%
Os
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-0.0079
eV/atom
Corrected total energy
-114.5773
eV
Raw total energy
-114.5773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
25.1916
Total magnetisation
10.9913
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Ce4Os3 Pu CeOs2

Computed at

2022-02-08 17:25:23.250460

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: agm003374787).

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 agm003374787
data_agm003374787
_cell_length_a     3.92861
_cell_length_b     6.81916
_cell_length_c     11.82662
_cell_angle_alpha  105.94452
_cell_angle_beta   90.00000
_cell_angle_gamma  106.74165
_cell_volume       290.65125
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.65619 0.31238 0.05005 1.00000
  Ce3 Ce 0.73313 0.46625 0.35138 1.00000
  Ce4 Ce 0.26687 0.53375 0.64862 1.00000
  Ce5 Ce 0.34381 0.68762 0.94995 1.00000
  Pu1 Pu 0.04211 0.08421 0.78527 1.00000
  Pu2 Pu 0.95789 0.91579 0.21473 1.00000
  Os1 Os 0.11367 0.22734 0.42353 1.00000
  Os2 Os 0.69394 0.38789 0.80259 1.00000
  Os3 Os 0.30606 0.61211 0.19741 1.00000
  Os4 Os 0.88633 0.77266 0.57647 1.00000
  Os5 Os 0.00000 0.00000 0.00000 1.00000
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