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PuGe2Ir

Alexandria ALEX

Alex-ID: agm005713640 · Space group: Immm (#71)

Basic Information

Formula
PuGe2Ir
Alex-ID
agm005713640
Elements
3
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.36
ų
Cell a
4.3192
Å
Cell b
8.9327
Å
Cell c
9.4951
Å
α angle
118.06
°
β angle
103.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGe2Ir
Pu
4.00 · 25.0%
Ge
8.00 · 50.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5587
eV/atom
Corrected total energy
-138.6494
eV
Raw total energy
-138.6494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
46.3607
Total magnetisation
20.4658
μB

Additional Information

Prototype ID

ABC2_201_spg71

Decomposition

PuGe2Ir

Computed at

2023-07-12 03:08:23.171028

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: agm005713640).

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 agm005713640
data_agm005713640
_cell_length_a     4.31916
_cell_length_b     8.93271
_cell_length_c     9.49506
_cell_angle_alpha  118.05944
_cell_angle_beta   103.14655
_cell_angle_gamma  90.00000
_cell_volume       312.35521
_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 0.70585 0.70585 0.41171 1.00000
  Pu2 Pu 0.50000 0.25893 1.00000 1.00000
  Pu3 Pu 0.50000 0.74107 0.00000 1.00000
  Pu4 Pu 0.29415 0.29415 0.58829 1.00000
  Ge1 Ge 0.92371 0.42371 0.84743 1.00000
  Ge2 Ge 0.70055 0.35456 0.40111 1.00000
  Ge3 Ge 0.70055 0.04655 0.40111 1.00000
  Ge4 Ge 0.29945 0.64544 0.59889 1.00000
  Ge5 Ge 0.07701 0.07701 0.15401 1.00000
  Ge6 Ge 0.07629 0.57629 0.15257 1.00000
  Ge7 Ge 0.92299 0.92299 0.84599 1.00000
  Ge8 Ge 0.29945 0.95345 0.59889 1.00000
  Ir1 Ir 0.85499 0.60559 0.70999 1.00000
  Ir2 Ir 0.14501 0.39441 0.29001 1.00000
  Ir3 Ir 0.14501 0.89560 0.29001 1.00000
  Ir4 Ir 0.85499 0.10440 0.70999 1.00000
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