Navigation

HEAS Data Platform · Materials Science Database

Pu2UGe9

Alexandria ALEX

Alex-ID: agm043391663 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu2UGe9
Alex-ID
agm043391663
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
228.20
ų
Cell a
4.2400
Å
Cell b
4.2400
Å
Cell c
12.6934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2UGe9
Pu
2.00 · 16.7%
U
1.00 · 8.3%
Ge
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.3608
eV/atom
Corrected total energy
-85.8382
eV
Raw total energy
-85.8382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8304
Total magnetisation
8.0448
μB

Additional Information

Prototype ID

AB2C9_118_spg10

Decomposition

PuUGe6 PuGe3

Computed at

2025-01-25 23:11:45

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: agm043391663).

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 agm043391663
data_agm043391663
_cell_length_a     4.24002
_cell_length_b     4.24002
_cell_length_c     12.69336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.19827
_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 0.33093 1.00000
  Pu2 Pu 0.50000 0.50000 0.66907 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.33330 1.00000
  Ge3 Ge 0.00000 0.00000 0.66670 1.00000
  Ge4 Ge 0.00000 0.50000 0.16574 1.00000
  Ge5 Ge 0.00000 0.50000 0.50000 1.00000
  Ge6 Ge 0.00000 0.50000 0.83426 1.00000
  Ge7 Ge 0.50000 0.00000 0.16574 1.00000
  Ge8 Ge 0.50000 0.00000 0.50000 1.00000
  Ge9 Ge 0.50000 0.00000 0.83426 1.00000
Get direct link