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PuGeI

Alexandria ALEX

Alex-ID: agm005677920 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PuGeI
Alex-ID
agm005677920
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.31
ų
Cell a
4.3091
Å
Cell b
4.3091
Å
Cell c
12.1539
Å
α angle
90.24
°
β angle
99.95
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGeI
Pu
2.00 · 33.3%
Ge
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.7053
eV/atom
Corrected total energy
-45.2309
eV
Raw total energy
-45.2309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
23.0793
Total magnetisation
11.3386
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Pu2I5 Pu3Ge5

Computed at

2023-06-17 11:57:37.728634

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: agm005677920).

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 agm005677920
data_agm005677920
_cell_length_a     4.30914
_cell_length_b     4.30914
_cell_length_c     12.15393
_cell_angle_alpha  90.24259
_cell_angle_beta   99.94851
_cell_angle_gamma  120.05158
_cell_volume       191.31429
_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 0.88892 0.44194 0.33087 1.00000
  Pu2 Pu 0.11108 0.55806 0.66913 1.00000
  Ge1 Ge 0.31424 0.15662 0.47086 1.00000
  Ge2 Ge 0.68576 0.84338 0.52914 1.00000
  I1 I 0.55382 0.28182 0.83565 1.00000
  I2 I 0.44618 0.71818 0.16435 1.00000
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