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PuInGe

Alexandria ALEX

Alex-ID: agm005656538 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PuInGe
Alex-ID
agm005656538
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
143.24
ų
Cell a
5.8847
Å
Cell b
3.0256
Å
Cell c
8.1860
Å
α angle
100.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuInGe
Pu
2.00 · 33.3%
In
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2018
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-44.2670
eV
Raw total energy
-44.2670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
15.5697
Total magnetisation
11.3773
μB

Additional Information

Prototype ID

ABC_8774_spg63

Decomposition

Pu2InGe2 Pu3Ge5 PuIn3

Computed at

2023-06-17 11:58:33.562179

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: agm005656538).

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 agm005656538
data_agm005656538
_cell_length_a     5.88473
_cell_length_b     3.02557
_cell_length_c     8.18600
_cell_angle_alpha  100.64955
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.23834
_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 0.25000 0.63647 0.27295 1.00000
  Pu2 Pu 0.75000 0.36353 0.72705 1.00000
  In1 In 0.25000 0.83578 0.67155 1.00000
  In2 In 0.75000 0.16422 0.32845 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
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