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Pu7Sc3Mn4

Alexandria ALEX

Alex-ID: agm010056032 · Space group: Cm (#8)

Basic Information

Formula
Pu7Sc3Mn4
Alex-ID
agm010056032
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
284.58
ų
Cell a
8.4150
Å
Cell b
8.4150
Å
Cell c
9.2024
Å
α angle
86.29
°
β angle
86.29
°
γ angle
25.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7Sc3Mn4
Pu
7.00 · 50.0%
Sc
3.00 · 21.4%
Mn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
0.0968
eV/atom
Corrected total energy
-154.6412
eV
Raw total energy
-154.6412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
32.5739
Total magnetisation
20.1988
μB

Additional Information

Prototype ID

A3B4C7_133_spg8

Decomposition

PuSc2Mn3 Pu Sc

Computed at

2024-04-19 22:01:19.291121

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: agm010056032).

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 agm010056032
data_agm010056032
_cell_length_a     8.41503
_cell_length_b     8.41503
_cell_length_c     9.20241
_cell_angle_alpha  86.29402
_cell_angle_beta   86.29402
_cell_angle_gamma  25.95570
_cell_volume       284.58260
_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 0.33112 0.33112 0.43666 1.00000
  Pu2 Pu 0.50220 0.50220 0.79518 1.00000
  Pu3 Pu 0.84371 0.84371 0.75006 1.00000
  Pu4 Pu 0.66947 0.66947 0.56724 1.00000
  Pu5 Pu 0.15282 0.15282 0.27738 1.00000
  Pu6 Pu 0.98616 0.98616 0.96527 1.00000
  Pu7 Pu 0.50894 0.50894 0.20929 1.00000
  Sc1 Sc 0.32600 0.32600 0.05769 1.00000
  Sc2 Sc 0.66758 0.66758 0.94996 1.00000
  Sc3 Sc 0.99818 0.99818 0.50471 1.00000
  Mn1 Mn 0.73778 0.73778 0.23436 1.00000
  Mn2 Mn 0.26293 0.26293 0.76291 1.00000
  Mn3 Mn 0.89683 0.89683 0.26681 1.00000
  Mn4 Mn 0.11629 0.11629 0.72249 1.00000
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