Navigation

HEAS Data Platform · Materials Science Database

Pu4InGe2

Alexandria ALEX

Alex-ID: agm096544830 · Space group: Cmmm (#65)

Basic Information

Formula
Pu4InGe2
Alex-ID
agm096544830
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.98
ų
Cell a
4.5661
Å
Cell b
4.5541
Å
Cell c
8.4846
Å
α angle
90.00
°
β angle
90.02
°
γ angle
94.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4InGe2
Pu
4.00 · 57.1%
In
1.00 · 14.3%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-0.2067
eV/atom
Corrected total energy
-70.7793
eV
Raw total energy
-70.7793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
23.3402
Total magnetisation
22.8707
μB

Additional Information

Prototype ID

AB2C4_0_spg139

Decomposition

PuIn Pu5Ge3 PuIn3

Computed at

2025-04-10 20:41:05

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: agm096544830).

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 agm096544830
data_agm096544830
_cell_length_a     4.56611
_cell_length_b     4.55405
_cell_length_c     8.48457
_cell_angle_alpha  90.00091
_cell_angle_beta   90.01811
_cell_angle_gamma  94.08830
_cell_volume       175.98178
_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 0.57163 0.49998 0.26875 1.00000
  Pu2 Pu 0.07164 0.00001 0.73054 1.00000
  Pu3 Pu 0.07128 0.99998 0.26947 1.00000
  Pu4 Pu 0.57135 0.50003 0.73127 1.00000
  In1 In 0.07146 0.50001 0.99998 1.00000
  Ge1 Ge 0.57122 0.99998 0.99998 1.00000
  Ge2 Ge 0.57143 0.00001 0.50001 1.00000
Get direct link