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PuGe3Ir

Alexandria ALEX

Alex-ID: agm017146833 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PuGe3Ir
Alex-ID
agm017146833
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
383.33
ų
Cell a
4.2290
Å
Cell b
8.5953
Å
Cell c
10.5457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGe3Ir
Pu
4.00 · 20.0%
Ge
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.4180
eV/atom
Corrected total energy
-156.5410
eV
Raw total energy
-156.5410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
43.7927
Total magnetisation
22.0500
μB

Additional Information

Prototype ID

ABC3_148_spg62

Decomposition

PuGe2Ir PuGe3 Pu(Ge2Ir)2

Computed at

2025-03-04 22:22:10

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: agm017146833).

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 agm017146833
data_agm017146833
_cell_length_a     4.22896
_cell_length_b     8.59534
_cell_length_c     10.54566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.32742
_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 0.75000 0.70819 0.03783 1.00000
  Pu2 Pu 0.25000 0.79181 0.53783 1.00000
  Pu3 Pu 0.75000 0.20819 0.46217 1.00000
  Pu4 Pu 0.25000 0.29181 0.96217 1.00000
  Ge1 Ge 0.25000 0.94284 0.08526 1.00000
  Ge2 Ge 0.75000 0.05716 0.91474 1.00000
  Ge3 Ge 0.25000 0.44284 0.41474 1.00000
  Ge4 Ge 0.75000 0.55716 0.58526 1.00000
  Ge5 Ge 0.25000 0.10915 0.65399 1.00000
  Ge6 Ge 0.75000 0.39085 0.15399 1.00000
  Ge7 Ge 0.25000 0.60915 0.84601 1.00000
  Ge8 Ge 0.75000 0.79939 0.74860 1.00000
  Ge9 Ge 0.25000 0.20061 0.25140 1.00000
  Ge10 Ge 0.75000 0.29939 0.75140 1.00000
  Ge11 Ge 0.75000 0.89085 0.34601 1.00000
  Ge12 Ge 0.25000 0.70061 0.24860 1.00000
  Ir1 Ir 0.25000 0.41849 0.65927 1.00000
  Ir2 Ir 0.25000 0.91849 0.84073 1.00000
  Ir3 Ir 0.75000 0.08151 0.15927 1.00000
  Ir4 Ir 0.75000 0.58151 0.34073 1.00000
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