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Pu2Sc2Mn5

Alexandria ALEX

Alex-ID: agm011985113 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Sc2Mn5
Alex-ID
agm011985113
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.06
ų
Cell a
7.0142
Å
Cell b
7.0142
Å
Cell c
8.0475
Å
α angle
108.68
°
β angle
108.68
°
γ angle
25.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Sc2Mn5
Pu
2.00 · 22.2%
Sc
2.00 · 22.2%
Mn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2542
eV/atom
Formation energy
0.1542
eV/atom
Corrected total energy
-85.7866
eV
Raw total energy
-85.7866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
12.6952
Total magnetisation
9.4618
μB

Additional Information

Prototype ID

A2B2C5_222_spg12

Decomposition

PuSc2Mn3 Pu Mn

Computed at

2024-06-01 15:29:20.260265

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: agm011985113).

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 agm011985113
data_agm011985113
_cell_length_a     7.01418
_cell_length_b     7.01418
_cell_length_c     8.04753
_cell_angle_alpha  108.68281
_cell_angle_beta   108.68281
_cell_angle_gamma  25.16980
_cell_volume       159.06082
_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 0.33639 0.33639 0.82997 1.00000
  Pu2 Pu 0.66361 0.66361 0.17003 1.00000
  Sc1 Sc 0.42611 0.42611 0.24769 1.00000
  Sc2 Sc 0.57389 0.57389 0.75231 1.00000
  Mn1 Mn 0.91365 0.91365 0.54402 1.00000
  Mn2 Mn 0.08635 0.08635 0.45598 1.00000
  Mn3 Mn 0.27544 0.27544 0.40071 1.00000
  Mn4 Mn 0.72456 0.72456 0.59929 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
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