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Ce3Pu3Ge4

Alexandria ALEX

Alex-ID: agm005684098 · Space group: Amm2 (#38)

Basic Information

Formula
Ce3Pu3Ge4
Alex-ID
agm005684098
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
251.10
ų
Cell a
3.8960
Å
Cell b
8.0285
Å
Cell c
8.0285
Å
α angle
89.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu3Ge4
Ce
3.00 · 30.0%
Pu
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.4992
eV/atom
Corrected total energy
-84.2589
eV
Raw total energy
-84.2589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
28.5165
Total magnetisation
-7.6040
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Ce5Ge4 Pu5Ge3 Pu

Computed at

2023-06-29 10:32:28.369231

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: agm005684098).

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 agm005684098
data_agm005684098
_cell_length_a     3.89600
_cell_length_b     8.02851
_cell_length_c     8.02851
_cell_angle_alpha  89.17818
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.09890
_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 0.50000 0.87200 0.12800 1.00000
  Ce2 Ce 0.50000 0.36512 0.36466 1.00000
  Ce3 Ce 0.50000 0.63534 0.63488 1.00000
  Pu1 Pu 0.00000 0.49715 0.99932 1.00000
  Pu2 Pu 0.00000 0.00068 0.50285 1.00000
  Pu3 Pu 0.50000 0.13046 0.86954 1.00000
  Ge1 Ge 0.00000 0.66536 0.33464 1.00000
  Ge2 Ge 0.00000 0.33256 0.66744 1.00000
  Ge3 Ge 0.00000 0.83778 0.83645 1.00000
  Ge4 Ge 0.00000 0.16355 0.16222 1.00000
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