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CePu3(CoGe)4

Alexandria ALEX

Alex-ID: agm020902039 · Space group: Pm (#6)

Basic Information

Formula
CePu3(CoGe)4
Alex-ID
agm020902039
Elements
4
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
207.23
ų
Cell a
7.3638
Å
Cell b
4.2829
Å
Cell c
6.5752
Å
α angle
90.00
°
β angle
92.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu3(CoGe)4
Ce
1.00 · 8.3%
Pu
3.00 · 25.0%
Co
4.00 · 33.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4610
eV/atom
Corrected total energy
-101.4264
eV
Raw total energy
-101.4264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
25.6660
Total magnetisation
-14.8046
μB

Additional Information

Prototype ID

AB3C4D4_28_spg6

Decomposition

CePu3(CoGe)4

Computed at

2024-12-26 12:36:58

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: agm020902039).

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 agm020902039
data_agm020902039
_cell_length_a     7.36378
_cell_length_b     4.28285
_cell_length_c     6.57524
_cell_angle_alpha  90.00000
_cell_angle_beta   92.12440
_cell_angle_gamma  90.00000
_cell_volume       207.22737
_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
  Ce1 Ce 0.48324 0.00000 0.15745 1.00000
  Pu1 Pu 0.97672 0.00000 0.32256 1.00000
  Pu2 Pu 0.51591 0.50000 0.83603 1.00000
  Pu3 Pu 0.02299 0.50000 0.67672 1.00000
  Co1 Co 0.63087 0.00000 0.56831 1.00000
  Co2 Co 0.14646 0.00000 0.91624 1.00000
  Co3 Co 0.37045 0.50000 0.43534 1.00000
  Co4 Co 0.85192 0.50000 0.08477 1.00000
  Ge1 Ge 0.81168 0.00000 0.88453 1.00000
  Ge2 Ge 0.30888 0.00000 0.60221 1.00000
  Ge3 Ge 0.18860 0.50000 0.11395 1.00000
  Ge4 Ge 0.69228 0.50000 0.40188 1.00000
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