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PuMnSi

Alexandria ALEX

Alex-ID: agm002241978 · Space group: Pnma (#62)

Basic Information

Formula
PuMnSi
Alex-ID
agm002241978
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
175.60
ų
Cell a
4.1245
Å
Cell b
7.5556
Å
Cell c
5.6349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnSi
Si
4.00 · 33.3%
Mn
4.00 · 33.3%
Pu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2420
eV/atom
Formation energy
-0.1611
eV/atom
Corrected total energy
-117.6309
eV
Raw total energy
-117.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.7813
Total magnetisation
0.2928
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

PuMnSi

Computed at

2018-07-23 15:07:32

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: agm002241978).

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 agm002241978
data_agm002241978
_cell_length_a     4.12448
_cell_length_b     7.55558
_cell_length_c     5.63488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.59892
_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
  Si1 Si 0.25000 0.31584 0.87576 1.00000
  Si2 Si 0.25000 0.81584 0.62424 1.00000
  Si3 Si 0.75000 0.68416 0.12424 1.00000
  Si4 Si 0.75000 0.18416 0.37576 1.00000
  Mn1 Mn 0.25000 0.61855 0.93766 1.00000
  Mn2 Mn 0.25000 0.11855 0.56234 1.00000
  Mn3 Mn 0.75000 0.88145 0.43766 1.00000
  Mn4 Mn 0.75000 0.38145 0.06234 1.00000
  Pu1 Pu 0.75000 0.01075 0.88325 1.00000
  Pu2 Pu 0.25000 0.48925 0.38325 1.00000
  Pu3 Pu 0.75000 0.51075 0.61675 1.00000
  Pu4 Pu 0.25000 0.98925 0.11675 1.00000
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