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Pu2CrGe4Ir3

Alexandria ALEX

Alex-ID: agm004512486 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pu2CrGe4Ir3
Alex-ID
agm004512486
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
183.48
ų
Cell a
4.2065
Å
Cell b
4.2065
Å
Cell c
10.3693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CrGe4Ir3
Pu
2.00 · 20.0%
Cr
1.00 · 10.0%
Ge
4.00 · 40.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.4475
eV/atom
Corrected total energy
-87.8148
eV
Raw total energy
-87.8148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
27.9588
Total magnetisation
12.9680
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pu(GeIr)2 PuGeIr PuGe2Ir Cr3Ge

Computed at

2022-06-21 04:13:31.551086

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: agm004512486).

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 agm004512486
data_agm004512486
_cell_length_a     4.20652
_cell_length_b     4.20652
_cell_length_c     10.36931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.48320
_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 0.00000 0.24887 1.00000
  Pu2 Pu 0.00000 0.50000 0.75113 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.63369 1.00000
  Ge4 Ge 0.00000 0.50000 0.36631 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.87176 1.00000
  Ir3 Ir 0.00000 0.50000 0.12824 1.00000
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