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Pu4Ge3H4

Alexandria ALEX

Alex-ID: agm005705787 · Space group: Amm2 (#38)

Basic Information

Formula
Pu4Ge3H4
Alex-ID
agm005705787
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
182.52
ų
Cell a
4.0613
Å
Cell b
5.8914
Å
Cell c
8.1264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ge3H4
Pu
4.00 · 36.4%
Ge
3.00 · 27.3%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.4593
eV/atom
Corrected total energy
-89.1916
eV
Raw total energy
-89.1916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
33.0689
Total magnetisation
20.5769
μB

Additional Information

Prototype ID

A3B4C4_7_spg38

Decomposition

Pu2H5 PuGeH Pu5Ge3

Computed at

2023-06-29 20:53:24.102046

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: agm005705787).

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 agm005705787
data_agm005705787
_cell_length_a     4.06132
_cell_length_b     5.89138
_cell_length_c     8.12639
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  110.16243
_cell_volume       182.52284
_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 0.68522 0.37045 0.75473 1.00000
  Pu2 Pu 0.68522 0.37045 0.24527 1.00000
  Pu3 Pu 0.98350 0.96699 0.50000 1.00000
  Pu4 Pu 0.99723 0.99445 1.00000 1.00000
  Ge1 Ge 0.39785 0.79571 0.25944 1.00000
  Ge2 Ge 0.39785 0.79571 0.74056 1.00000
  Ge3 Ge 0.27961 0.55922 1.00000 1.00000
  H1 H 0.59476 0.18952 0.50000 1.00000
  H2 H 0.58914 0.17827 1.00000 1.00000
  H3 H 0.09406 0.18812 0.74104 1.00000
  H4 H 0.09406 0.18812 0.25896 1.00000
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