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PuGaGeH

Alexandria ALEX

Alex-ID: agm006876321 · Space group: P4/nmm (#129)

Basic Information

Formula
PuGaGeH
Alex-ID
agm006876321
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
127.84
ų
Cell a
4.1729
Å
Cell b
4.1729
Å
Cell c
7.3416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGaGeH
Pu
2.00 · 25.0%
Ga
2.00 · 25.0%
Ge
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.3883
eV/atom
Corrected total energy
-53.5429
eV
Raw total energy
-53.5428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5891
Total magnetisation
11.3902
μB

Additional Information

Prototype ID

ABCD_1520_spg59

Decomposition

Pu2(GaGe)3 PuH3

Computed at

2025-02-26 18:34:55

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: agm006876321).

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 agm006876321
data_agm006876321
_cell_length_a     4.17288
_cell_length_b     4.17288
_cell_length_c     7.34162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.83877
_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 0.00000 0.85228 1.00000
  Pu2 Pu 0.00000 0.50000 0.14772 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.50000 0.72745 1.00000
  Ge2 Ge 0.50000 0.00000 0.27255 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
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