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Pu3Mn7Ru2

Alexandria ALEX

Alex-ID: agm024688198 · Space group: Cm (#8)

Basic Information

Formula
Pu3Mn7Ru2
Alex-ID
agm024688198
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
183.93
ų
Cell a
4.7983
Å
Cell b
4.7959
Å
Cell c
9.0573
Å
α angle
95.11
°
β angle
104.14
°
γ angle
111.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Mn7Ru2
Pu
3.00 · 25.0%
Mn
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
0.0701
eV/atom
Corrected total energy
-124.8927
eV
Raw total energy
-124.8927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
22.5075
Total magnetisation
-4.1071
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

PuMnRu Pu Mn

Computed at

2025-05-17 03:35:26

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: agm024688198).

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 agm024688198
data_agm024688198
_cell_length_a     4.79828
_cell_length_b     4.79591
_cell_length_c     9.05734
_cell_angle_alpha  95.11082
_cell_angle_beta   104.13840
_cell_angle_gamma  111.76656
_cell_volume       183.93139
_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 0.00287 0.00369 0.00724 1.00000
  Pu2 Pu 0.28091 0.14973 0.43086 1.00000
  Pu3 Pu 0.72122 0.84833 0.57024 1.00000
  Mn1 Mn 0.99689 0.50272 0.49986 1.00000
  Mn2 Mn 0.65562 0.09933 0.25919 1.00000
  Mn3 Mn 0.15941 0.60336 0.25930 1.00000
  Mn4 Mn 0.65123 0.59677 0.24828 1.00000
  Mn5 Mn 0.34431 0.90023 0.74028 1.00000
  Mn6 Mn 0.34449 0.40114 0.74663 1.00000
  Mn7 Mn 0.83943 0.39535 0.74037 1.00000
  Ru1 Ru 0.67906 0.31588 0.99619 1.00000
  Ru2 Ru 0.31306 0.68309 0.99646 1.00000
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