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Pu4MnGe2

Alexandria ALEX

Alex-ID: agm096089345 · Space group: Pm (#6)

Basic Information

Formula
Pu4MnGe2
Alex-ID
agm096089345
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
145.79
ų
Cell a
4.4045
Å
Cell b
3.9655
Å
Cell c
8.3833
Å
α angle
95.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4MnGe2
Pu
4.00 · 57.1%
Mn
1.00 · 14.3%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-0.1966
eV/atom
Corrected total energy
-77.1081
eV
Raw total energy
-77.1081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.1320
Total magnetisation
-8.9656
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Pu5Ge3 Pu Mn

Computed at

2025-04-11 00:15:09

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: agm096089345).

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 agm096089345
data_agm096089345
_cell_length_a     4.40453
_cell_length_b     3.96551
_cell_length_c     8.38325
_cell_angle_alpha  95.34951
_cell_angle_beta   90.00497
_cell_angle_gamma  90.00058
_cell_volume       145.78571
_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 0.49997 0.43001 0.15005 1.00000
  Pu2 Pu 0.00002 0.04891 0.69638 1.00000
  Pu3 Pu 0.99997 0.69436 0.40514 1.00000
  Pu4 Pu 0.50003 0.78833 0.78410 1.00000
  Mn1 Mn 0.00009 0.39740 0.90434 1.00000
  Ge1 Ge 0.99994 0.92926 0.07033 1.00000
  Ge2 Ge 0.49998 0.21173 0.48965 1.00000
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