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Pu2NiGe2Ir

Alexandria ALEX

Alex-ID: agm059403613 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Pu2NiGe2Ir
Alex-ID
agm059403613
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
223.02
ų
Cell a
4.3209
Å
Cell b
7.3526
Å
Cell c
7.0198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2NiGe2Ir
Pu
4.00 · 33.3%
Ni
2.00 · 16.7%
Ge
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.5599
eV/atom
Corrected total energy
-111.8055
eV
Raw total energy
-111.8055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
36.6907
Total magnetisation
20.5082
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

PuNiGe PuGeIr

Computed at

2025-03-05 08:08:38

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: agm059403613).

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 agm059403613
data_agm059403613
_cell_length_a     4.32095
_cell_length_b     7.35261
_cell_length_c     7.01977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.02008
_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 0.50000 0.44396 0.48681 1.00000
  Pu2 Pu 0.50000 0.55604 0.98681 1.00000
  Pu3 Pu 0.00000 0.06246 0.52073 1.00000
  Pu4 Pu 0.00000 0.93754 0.02073 1.00000
  Ni1 Ni 0.50000 0.15685 0.19133 1.00000
  Ni2 Ni 0.50000 0.84315 0.69133 1.00000
  Ge1 Ge 0.50000 0.15413 0.82706 1.00000
  Ge2 Ge 0.50000 0.84587 0.32706 1.00000
  Ge3 Ge 0.00000 0.32079 0.18003 1.00000
  Ge4 Ge 0.00000 0.67921 0.68003 1.00000
  Ir1 Ir 0.00000 0.34709 0.79339 1.00000
  Ir2 Ir 0.00000 0.65291 0.29339 1.00000
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