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Pu3Mn2Os7

Alexandria ALEX

Alex-ID: agm024999344 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Mn2Os7
Alex-ID
agm024999344
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.30
ų
Cell a
9.0853
Å
Cell b
9.0853
Å
Cell c
9.0853
Å
α angle
33.84
°
β angle
33.84
°
γ angle
33.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Mn2Os7
Pu
3.00 · 25.0%
Mn
2.00 · 16.7%
Os
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.0077
eV/atom
Corrected total energy
-140.0358
eV
Raw total energy
-140.0358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2876
Total magnetisation
8.8565
μB

Additional Information

Prototype ID

A2B3C7_68_spg146

Decomposition

Pu2MnOs3 MnOs3 PuOs2

Computed at

2025-05-17 02:05:49

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: agm024999344).

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 agm024999344
data_agm024999344
_cell_length_a     9.08532
_cell_length_b     9.08532
_cell_length_c     9.08532
_cell_angle_alpha  33.84494
_cell_angle_beta   33.84494
_cell_angle_gamma  33.84494
_cell_volume       207.29926
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.14182 0.14182 0.14182 1.00000
  Pu3 Pu 0.85818 0.85818 0.85818 1.00000
  Mn1 Mn 0.33544 0.33544 0.33544 1.00000
  Mn2 Mn 0.66456 0.66456 0.66456 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.07584 0.58349 0.58349 1.00000
  Os3 Os 0.58349 0.58349 0.07584 1.00000
  Os4 Os 0.58349 0.07584 0.58349 1.00000
  Os5 Os 0.92416 0.41651 0.41651 1.00000
  Os6 Os 0.41651 0.92416 0.41651 1.00000
  Os7 Os 0.41651 0.41651 0.92416 1.00000
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