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Pu2CrNi2Ge5

Alexandria ALEX

Alex-ID: agm044129603 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pu2CrNi2Ge5
Alex-ID
agm044129603
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
342.74
ų
Cell a
5.8599
Å
Cell b
8.2831
Å
Cell c
8.2252
Å
α angle
92.14
°
β angle
110.88
°
γ angle
110.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CrNi2Ge5
Pu
4.00 · 20.0%
Cr
2.00 · 10.0%
Ni
4.00 · 20.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.3947
eV/atom
Corrected total energy
-153.7781
eV
Raw total energy
-153.7781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
40.6875
Total magnetisation
4.2629
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

PuNiGe2 Pu3Ni2Ge7 Pu2Ni3Ge5 Cr3Ge

Computed at

2025-02-25 04:26:13

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: agm044129603).

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 agm044129603
data_agm044129603
_cell_length_a     5.85993
_cell_length_b     8.28308
_cell_length_c     8.22520
_cell_angle_alpha  92.13951
_cell_angle_beta   110.87982
_cell_angle_gamma  110.71844
_cell_volume       342.74116
_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 0.76458 0.13376 0.39556 1.00000
  Pu2 Pu 0.73138 0.59544 0.86735 1.00000
  Pu3 Pu 0.23542 0.86624 0.60444 1.00000
  Pu4 Pu 0.26862 0.40456 0.13265 1.00000
  Cr1 Cr 0.25143 0.00010 0.00004 1.00000
  Cr2 Cr 0.74857 0.99990 0.99996 1.00000
  Ni1 Ni 0.59797 0.73926 0.45697 1.00000
  Ni2 Ni 0.90439 0.54518 0.26346 1.00000
  Ni3 Ni 0.40203 0.26074 0.54303 1.00000
  Ni4 Ni 0.09561 0.45482 0.73654 1.00000
  Ge1 Ge 0.82782 0.92383 0.73166 1.00000
  Ge2 Ge 0.67381 0.27513 0.07229 1.00000
  Ge3 Ge 0.17218 0.07617 0.26834 1.00000
  Ge4 Ge 0.32619 0.72487 0.92771 1.00000
  Ge5 Ge 0.25181 0.49994 0.50001 1.00000
  Ge6 Ge 0.74819 0.50006 0.49999 1.00000
  Ge7 Ge 0.25002 0.77942 0.22295 1.00000
  Ge8 Ge 0.74998 0.22058 0.77705 1.00000
  Ge9 Ge 0.24781 0.22066 0.77696 1.00000
  Ge10 Ge 0.75219 0.77934 0.22304 1.00000
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