Navigation

HEAS Data Platform · Materials Science Database

Pu2CoGe2

Alexandria ALEX

Alex-ID: agm005961385 · Space group: C2/m (#12)

Basic Information

Formula
Pu2CoGe2
Alex-ID
agm005961385
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.46
ų
Cell a
4.2416
Å
Cell b
5.6574
Å
Cell c
9.1296
Å
α angle
86.57
°
β angle
76.57
°
γ angle
67.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CoGe2
Pu
4.00 · 40.0%
Co
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.3930
eV/atom
Corrected total energy
-93.9748
eV
Raw total energy
-93.9748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
34.6381
Total magnetisation
0.6958
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

Pu5Ge3 Pu(CoGe)2 PuGe

Computed at

2023-08-03 16:56:59.302885

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: agm005961385).

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 agm005961385
data_agm005961385
_cell_length_a     4.24162
_cell_length_b     5.65738
_cell_length_c     9.12956
_cell_angle_alpha  86.56697
_cell_angle_beta   76.56739
_cell_angle_gamma  67.98342
_cell_volume       197.45536
_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 0.65834 0.35052 0.33280 1.00000
  Pu2 Pu 0.90645 0.27566 0.91144 1.00000
  Pu3 Pu 0.34166 0.64948 0.66720 1.00000
  Pu4 Pu 0.09355 0.72434 0.08856 1.00000
  Co1 Co 0.66063 0.06363 0.61512 1.00000
  Co2 Co 0.33937 0.93637 0.38488 1.00000
  Ge1 Ge 0.08045 0.26018 0.57891 1.00000
  Ge2 Ge 0.63611 0.86832 0.85945 1.00000
  Ge3 Ge 0.91955 0.73982 0.42109 1.00000
  Ge4 Ge 0.36389 0.13168 0.14055 1.00000
Get direct link