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Pu2Mn12Si7

Alexandria ALEX

Alex-ID: agm005662161 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pu2Mn12Si7
Alex-ID
agm005662161
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
290.13
ų
Cell a
3.4770
Å
Cell b
9.8158
Å
Cell c
9.8158
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mn12Si7
Pu
2.00 · 9.5%
Mn
12.00 · 57.1%
Si
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.3235
eV/atom
Corrected total energy
-183.4533
eV
Raw total energy
-183.4533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3851
Total magnetisation
9.8468
μB

Additional Information

Prototype ID

A2B7C12_18_spg174

Decomposition

Pu(MnSi)2 Mn3Si MnSi

Computed at

2023-06-21 09:39:41.510473

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: agm005662161).

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 agm005662161
data_agm005662161
_cell_length_a     3.47703
_cell_length_b     9.81576
_cell_length_c     9.81576
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.12603
_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 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.66667 0.33333 1.00000
  Mn1 Mn 0.50000 0.90044 0.60966 1.00000
  Mn2 Mn 0.50000 0.70922 0.09956 1.00000
  Mn3 Mn 0.50000 0.39034 0.29078 1.00000
  Mn4 Mn 0.50000 0.23797 0.78916 1.00000
  Mn5 Mn 0.50000 0.55119 0.76203 1.00000
  Mn6 Mn 0.50000 0.21084 0.44881 1.00000
  Mn7 Mn 0.00000 0.05749 0.54482 1.00000
  Mn8 Mn 0.00000 0.48734 0.94251 1.00000
  Mn9 Mn 0.00000 0.45518 0.51266 1.00000
  Mn10 Mn 0.00000 0.77529 0.72582 1.00000
  Mn11 Mn 0.00000 0.95053 0.22471 1.00000
  Mn12 Mn 0.00000 0.27418 0.04947 1.00000
  Si1 Si 0.00000 0.33333 0.66667 1.00000
  Si2 Si 0.00000 0.04962 0.78880 1.00000
  Si3 Si 0.00000 0.73917 0.95038 1.00000
  Si4 Si 0.00000 0.21120 0.26083 1.00000
  Si5 Si 0.50000 0.63024 0.55075 1.00000
  Si6 Si 0.50000 0.92051 0.36976 1.00000
  Si7 Si 0.50000 0.44925 0.07949 1.00000
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