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Pu2Mn3Ge

Alexandria ALEX

Alex-ID: agm034173807 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Mn3Ge
Alex-ID
agm034173807
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.07
ų
Cell a
5.0231
Å
Cell b
5.0231
Å
Cell c
5.0231
Å
α angle
65.36
°
β angle
65.36
°
γ angle
65.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Mn3Ge
Pu
2.00 · 33.3%
Mn
3.00 · 50.0%
Ge
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.1709
eV/atom
Corrected total energy
-61.8152
eV
Raw total energy
-61.8152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6211
Total magnetisation
3.2207
μB

Additional Information

Prototype ID

AB2C3_4510_spg12

Decomposition

Pu5Ge3 Pu Mn

Computed at

2024-11-07 22:39:07.525956

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: agm034173807).

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 agm034173807
data_agm034173807
_cell_length_a     5.02309
_cell_length_b     5.02309
_cell_length_c     5.02309
_cell_angle_alpha  65.35558
_cell_angle_beta   65.35558
_cell_angle_gamma  65.35558
_cell_volume       100.06622
_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 0.62544 0.62544 0.62544 1.00000
  Pu2 Pu 0.37456 0.37456 0.37456 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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