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Pu2Co2Ge5Pd

Alexandria ALEX

Alex-ID: agm044354419 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pu2Co2Ge5Pd
Alex-ID
agm044354419
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
344.40
ų
Cell a
8.3463
Å
Cell b
8.3463
Å
Cell c
5.8371
Å
α angle
68.48
°
β angle
68.48
°
γ angle
92.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Co2Ge5Pd
Pu
4.00 · 20.0%
Co
4.00 · 20.0%
Ge
10.00 · 50.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4698
eV/atom
Corrected total energy
-151.7074
eV
Raw total energy
-151.7074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
50.2039
Total magnetisation
21.3794
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Pu2Co2Ge5Pd

Computed at

2024-09-26 02:14:02.168293

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: agm044354419).

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 agm044354419
data_agm044354419
_cell_length_a     8.34630
_cell_length_b     8.34630
_cell_length_c     5.83706
_cell_angle_alpha  68.48302
_cell_angle_beta   68.48302
_cell_angle_gamma  92.48719
_cell_volume       344.39746
_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 0.40355 0.12904 0.73340 1.00000
  Pu2 Pu 0.87096 0.59645 0.76660 1.00000
  Pu3 Pu 0.59645 0.87096 0.26660 1.00000
  Pu4 Pu 0.12904 0.40355 0.23340 1.00000
  Co1 Co 0.45146 0.72671 0.94216 1.00000
  Co2 Co 0.27329 0.54854 0.55784 1.00000
  Co3 Co 0.54854 0.27329 0.05784 1.00000
  Co4 Co 0.72671 0.45146 0.44216 1.00000
  Ge1 Ge 0.71711 0.92321 0.67558 1.00000
  Ge2 Ge 0.07679 0.28289 0.82442 1.00000
  Ge3 Ge 0.28289 0.07679 0.32442 1.00000
  Ge4 Ge 0.92321 0.71711 0.17558 1.00000
  Ge5 Ge 0.51223 0.48777 0.25000 1.00000
  Ge6 Ge 0.48777 0.51223 0.75000 1.00000
  Ge7 Ge 0.21731 0.78269 0.25000 1.00000
  Ge8 Ge 0.78269 0.21731 0.75000 1.00000
  Ge9 Ge 0.76465 0.23535 0.25000 1.00000
  Ge10 Ge 0.23535 0.76465 0.75000 1.00000
  Pd1 Pd 0.00042 0.99958 0.25000 1.00000
  Pd2 Pd 0.99958 0.00042 0.75000 1.00000
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