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PuCoGe3

Alexandria ALEX

Alex-ID: agm002265033 · Space group: I4mm (#107)

Basic Information

Formula
PuCoGe3
Alex-ID
agm002265033
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
89.24
ų
Cell a
4.2568
Å
Cell b
4.2568
Å
Cell c
5.7697
Å
α angle
111.61
°
β angle
111.61
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCoGe3
Ge
3.00 · 60.0%
Co
1.00 · 20.0%
Pu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4032
eV/atom
Corrected total energy
-37.3238
eV
Raw total energy
-37.3238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.9837
Total magnetisation
5.2776
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

PuCoGe3

Computed at

2018-12-21 11:31:09

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: agm002265033).

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 agm002265033
data_agm002265033
_cell_length_a     4.25677
_cell_length_b     4.25677
_cell_length_c     5.76969
_cell_angle_alpha  111.61280
_cell_angle_beta   111.61280
_cell_angle_gamma  90.02585
_cell_volume       89.23593
_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
  Ge1 Ge 0.83514 0.33501 0.67028 1.00000
  Ge2 Ge 0.33501 0.83514 0.67028 1.00000
  Ge3 Ge 0.01430 0.01430 0.02852 1.00000
  Co1 Co 0.24336 0.24336 0.48650 1.00000
  Pu1 Pu 0.57524 0.57524 0.15051 1.00000
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