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Ce4Pu4Ga3

Alexandria ALEX

Alex-ID: agm005696345 · Space group: Cm (#8)

Basic Information

Formula
Ce4Pu4Ga3
Alex-ID
agm005696345
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
260.17
ų
Cell a
3.4956
Å
Cell b
4.9698
Å
Cell c
15.2047
Å
α angle
80.60
°
β angle
86.78
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pu4Ga3
Ce
4.00 · 36.4%
Pu
4.00 · 36.4%
Ga
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.2095
eV/atom
Corrected total energy
-92.4554
eV
Raw total energy
-92.4554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
26.2908
Total magnetisation
-0.1294
μB

Additional Information

Prototype ID

A3B4C4_145_spg2

Decomposition

Ce6PuGa2 Pu CeGa

Computed at

2023-07-02 15:20:00.306651

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: agm005696345).

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 agm005696345
data_agm005696345
_cell_length_a     3.49558
_cell_length_b     4.96978
_cell_length_c     15.20468
_cell_angle_alpha  80.60129
_cell_angle_beta   86.78072
_cell_angle_gamma  90.00659
_cell_volume       260.17156
_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 0.37693 0.07331 0.85349 1.00000
  Ce2 Ce 0.28667 0.29075 0.41839 1.00000
  Ce3 Ce 0.76888 0.71984 0.55993 1.00000
  Ce4 Ce 0.27017 0.89928 0.20134 1.00000
  Pu1 Pu 0.70541 0.54872 0.90263 1.00000
  Pu2 Pu 0.31805 0.47377 0.05283 1.00000
  Pu3 Pu 0.61753 0.82025 0.35947 1.00000
  Pu4 Pu 0.81304 0.17024 0.65942 1.00000
  Ga1 Ga 0.24136 0.63461 0.73077 1.00000
  Ga2 Ga 0.77593 0.38018 0.23969 1.00000
  Ga3 Ga 0.82618 0.98919 0.02202 1.00000
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