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PuMnSi

Alexandria ALEX

Alex-ID: agm069873751 · Space group: P-6m2 (#187)

Basic Information

Formula
PuMnSi
Alex-ID
agm069873751
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
108.51
ų
Cell a
4.2894
Å
Cell b
4.2894
Å
Cell c
6.8098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnSi
Pu
2.00 · 33.3%
Mn
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-59.8178
eV
Raw total energy
-59.8178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2141
Total magnetisation
4.1164
μB

Additional Information

Prototype ID

ABC_132_spg40

Decomposition

PuMnSi

Computed at

2024-10-02 06:19:14.327447

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: agm069873751).

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 agm069873751
data_agm069873751
_cell_length_a     4.28942
_cell_length_b     4.28942
_cell_length_c     6.80980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       108.50810
_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 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.33333 0.66667 0.23668 1.00000
  Mn2 Mn 0.33333 0.66667 0.76332 1.00000
  Si1 Si 0.66667 0.33333 0.72943 1.00000
  Si2 Si 0.66667 0.33333 0.27057 1.00000
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