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Pu3(GeIr)4

Alexandria ALEX

Alex-ID: agm009651291 · Space group: Immm (#71)

Basic Information

Formula
Pu3(GeIr)4
Alex-ID
agm009651291
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.27
ų
Cell a
4.0044
Å
Cell b
4.2159
Å
Cell c
13.0223
Å
α angle
99.34
°
β angle
98.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(GeIr)4
Pu
3.00 · 27.3%
Ge
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.5709
eV/atom
Corrected total energy
-103.1892
eV
Raw total energy
-103.1892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
33.0728
Total magnetisation
15.3237
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

PuGeIr Pu(GeIr)2

Computed at

2025-02-26 11:03:16

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: agm009651291).

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 agm009651291
data_agm009651291
_cell_length_a     4.00442
_cell_length_b     4.21589
_cell_length_c     13.02228
_cell_angle_alpha  99.33815
_cell_angle_beta   98.87127
_cell_angle_gamma  89.99908
_cell_volume       214.26530
_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 0.14148 0.64225 0.28397 1.00000
  Pu2 Pu 0.85852 0.35775 0.71603 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.69489 0.19529 0.39040 1.00000
  Ge2 Ge 0.54733 0.54795 0.09641 1.00000
  Ge3 Ge 0.45267 0.45205 0.90359 1.00000
  Ge4 Ge 0.30511 0.80471 0.60960 1.00000
  Ir1 Ir 0.74897 0.74898 0.49783 1.00000
  Ir2 Ir 0.40144 0.90196 0.80390 1.00000
  Ir3 Ir 0.59856 0.09804 0.19610 1.00000
  Ir4 Ir 0.25103 0.25102 0.50217 1.00000
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