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PuMn2Ge2H

Alexandria ALEX

Alex-ID: agm006941865 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PuMn2Ge2H
Alex-ID
agm006941865
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
85.74
ų
Cell a
3.8659
Å
Cell b
3.8659
Å
Cell c
5.7367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMn2Ge2H
Pu
1.00 · 16.7%
Mn
2.00 · 33.3%
Ge
2.00 · 33.3%
H
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.3175
eV/atom
Corrected total energy
-47.0506
eV
Raw total energy
-47.0506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8752
Total magnetisation
9.8445
μB

Additional Information

Prototype ID

ABC2D2_118_spg6

Decomposition

Pu(MnGe)6 Mn3Ge Mn3GeH PuGeH

Computed at

2025-04-13 22:19:50

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: agm006941865).

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 agm006941865
data_agm006941865
_cell_length_a     3.86592
_cell_length_b     3.86592
_cell_length_c     5.73669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       85.73658
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.72442 1.00000
  Ge2 Ge 0.00000 0.00000 0.27558 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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