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Pu(MnGe)6

Alexandria ALEX

Alex-ID: agm009649604 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu(MnGe)6
Alex-ID
agm009649604
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
188.79
ų
Cell a
5.1649
Å
Cell b
5.1649
Å
Cell c
8.1720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(MnGe)6
Pu
1.00 · 7.7%
Mn
6.00 · 46.2%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.2173
eV/atom
Corrected total energy
-99.8786
eV
Raw total energy
-99.8786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1822
Total magnetisation
16.1676
μB

Additional Information

Prototype ID

AB6C6_64_spg12

Decomposition

Pu(MnGe)6

Computed at

2024-09-04 22:27:52.866736

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: agm009649604).

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 agm009649604
data_agm009649604
_cell_length_a     5.16486
_cell_length_b     5.16486
_cell_length_c     8.17199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.78860
_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
  Mn1 Mn 0.50000 0.00000 0.74863 1.00000
  Mn2 Mn 0.50000 0.50000 0.74863 1.00000
  Mn3 Mn 0.00000 0.50000 0.25137 1.00000
  Mn4 Mn 0.50000 0.00000 0.25137 1.00000
  Mn5 Mn 0.50000 0.50000 0.25137 1.00000
  Mn6 Mn 0.00000 0.50000 0.74863 1.00000
  Ge1 Ge 0.00000 0.00000 0.65457 1.00000
  Ge2 Ge 0.00000 0.00000 0.34543 1.00000
  Ge3 Ge 0.33333 0.66667 0.50000 1.00000
  Ge4 Ge 0.66667 0.33333 0.50000 1.00000
  Ge5 Ge 0.33333 0.66667 0.00000 1.00000
  Ge6 Ge 0.66667 0.33333 0.00000 1.00000
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