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Pu(MnSi)6

Alexandria ALEX

Alex-ID: agm024531856 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pu(MnSi)6
Alex-ID
agm024531856
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
343.20
ų
Cell a
9.5205
Å
Cell b
9.5205
Å
Cell c
5.0057
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(MnSi)6
Pu
2.00 · 7.7%
Mn
12.00 · 46.2%
Si
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.3855
eV/atom
Corrected total energy
-213.7978
eV
Raw total energy
-213.7978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
28.7411
Total magnetisation
28.1115
μB

Additional Information

Prototype ID

AB6C6_34_spg63

Decomposition

Pu(MnSi)2 MnSi

Computed at

2024-11-27 21:05:59.350791

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: agm024531856).

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 agm024531856
data_agm024531856
_cell_length_a     9.52046
_cell_length_b     9.52046
_cell_length_c     5.00566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.85012
_cell_volume       343.19566
_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 0.37280 0.62720 0.25000 1.00000
  Pu2 Pu 0.62720 0.37280 0.75000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.50000 0.50000 1.00000
  Mn5 Mn 0.75183 0.75183 0.00000 1.00000
  Mn6 Mn 0.24817 0.24817 0.50000 1.00000
  Mn7 Mn 0.24817 0.24817 0.00000 1.00000
  Mn8 Mn 0.75183 0.75183 0.50000 1.00000
  Mn9 Mn 0.62586 0.87558 0.75000 1.00000
  Mn10 Mn 0.37414 0.12442 0.25000 1.00000
  Mn11 Mn 0.87558 0.62586 0.25000 1.00000
  Mn12 Mn 0.12442 0.37414 0.75000 1.00000
  Si1 Si 0.45901 0.54099 0.75000 1.00000
  Si2 Si 0.54099 0.45901 0.25000 1.00000
  Si3 Si 0.95884 0.04116 0.75000 1.00000
  Si4 Si 0.04116 0.95884 0.25000 1.00000
  Si5 Si 0.28828 0.71172 0.75000 1.00000
  Si6 Si 0.71172 0.28828 0.25000 1.00000
  Si7 Si 0.79607 0.20393 0.75000 1.00000
  Si8 Si 0.20393 0.79607 0.25000 1.00000
  Si9 Si 0.72498 0.97470 0.25000 1.00000
  Si10 Si 0.27502 0.02530 0.75000 1.00000
  Si11 Si 0.97470 0.72498 0.75000 1.00000
  Si12 Si 0.02530 0.27502 0.25000 1.00000
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