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Pu2Mn2Pb

Alexandria ALEX

Alex-ID: agm002345192 · Space group: Cmmm (#65)

Basic Information

Formula
Pu2Mn2Pb
Alex-ID
agm002345192
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
105.06
ų
Cell a
3.2860
Å
Cell b
4.2992
Å
Cell c
7.7422
Å
α angle
106.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mn2Pb
Pb
1.00 · 20.0%
Mn
2.00 · 40.0%
Pu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-50.7058
eV
Raw total energy
-50.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
10.5848
Total magnetisation
4.8839
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

Pu Mn PuPb

Computed at

2019-02-01 14:29:29

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: agm002345192).

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 agm002345192
data_agm002345192
_cell_length_a     3.28597
_cell_length_b     4.29915
_cell_length_c     7.74216
_cell_angle_alpha  106.13942
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.06185
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.19682 0.39297 1.00000
  Mn2 Mn 0.00000 0.80318 0.60703 1.00000
  Pu1 Pu 0.50000 0.64089 0.28096 1.00000
  Pu2 Pu 0.50000 0.35911 0.71904 1.00000
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