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Pu3Mn2Ni7

Alexandria ALEX

Alex-ID: agm024453975 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Mn2Ni7
Alex-ID
agm024453975
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.27
ų
Cell a
8.5745
Å
Cell b
8.5745
Å
Cell c
8.5745
Å
α angle
34.16
°
β angle
34.16
°
γ angle
34.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Mn2Ni7
Pu
3.00 · 25.0%
Mn
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-103.2553
eV
Raw total energy
-103.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.1120
Total magnetisation
22.3844
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Mn3Ni5 Mn PuNi2

Computed at

2025-05-17 02:10:37

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: agm024453975).

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 agm024453975
data_agm024453975
_cell_length_a     8.57452
_cell_length_b     8.57452
_cell_length_c     8.57452
_cell_angle_alpha  34.16477
_cell_angle_beta   34.16477
_cell_angle_gamma  34.16477
_cell_volume       177.26591
_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 0.00000 1.00000
  Pu2 Pu 0.14300 0.14300 0.14300 1.00000
  Pu3 Pu 0.85700 0.85700 0.85700 1.00000
  Mn1 Mn 0.33277 0.33277 0.33277 1.00000
  Mn2 Mn 0.66723 0.66723 0.66723 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08490 0.58067 0.58067 1.00000
  Ni3 Ni 0.58067 0.58067 0.08490 1.00000
  Ni4 Ni 0.58067 0.08490 0.58067 1.00000
  Ni5 Ni 0.91510 0.41933 0.41933 1.00000
  Ni6 Ni 0.41933 0.91510 0.41933 1.00000
  Ni7 Ni 0.41933 0.41933 0.91510 1.00000
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