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Pu7Mn2

Alexandria ALEX

Alex-ID: agm009707178 · Space group: P-1 (#2)

Basic Information

Formula
Pu7Mn2
Alex-ID
agm009707178
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.12
ų
Cell a
3.0928
Å
Cell b
8.2529
Å
Cell c
8.1065
Å
α angle
88.32
°
β angle
110.29
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7Mn2
Pu
7.00 · 77.8%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
0.1501
eV/atom
Corrected total energy
-117.3120
eV
Raw total energy
-117.3120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
27.9322
Total magnetisation
10.8137
μB

Additional Information

Prototype ID

A2B7_153_spg69

Decomposition

Mn Pu

Computed at

2024-03-30 07:00:35

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: agm009707178).

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 agm009707178
data_agm009707178
_cell_length_a     3.09283
_cell_length_b     8.25295
_cell_length_c     8.10650
_cell_angle_alpha  88.31634
_cell_angle_beta   110.29362
_cell_angle_gamma  109.46002
_cell_volume       182.11706
_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 0.26322 0.69967 0.05815 1.00000
  Pu2 Pu 0.73678 0.30033 0.94185 1.00000
  Pu3 Pu 0.38220 0.59403 0.71094 1.00000
  Pu4 Pu 0.61780 0.40597 0.28906 1.00000
  Pu5 Pu 0.21526 0.79171 0.38860 1.00000
  Pu6 Pu 0.78474 0.20829 0.61140 1.00000
  Pu7 Pu 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.89284 0.08112 0.32002 1.00000
  Mn2 Mn 0.10716 0.91888 0.67998 1.00000
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