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Ce2Pu2Th2Ga

Alexandria ALEX

Alex-ID: agm011608751 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pu2Th2Ga
Alex-ID
agm011608751
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.12
ų
Cell a
13.1059
Å
Cell b
13.1059
Å
Cell c
3.6628
Å
α angle
93.94
°
β angle
93.94
°
γ angle
17.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu2Th2Ga
Ce
2.00 · 28.6%
Pu
2.00 · 28.6%
Th
2.00 · 28.6%
Ga
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.0872
eV/atom
Corrected total energy
-59.0160
eV
Raw total energy
-59.0160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
15.6499
Total magnetisation
12.3889
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Ce6PuGa2 Th2Ga CeTh3 Pu

Computed at

2024-06-24 11:58:33.522109

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: agm011608751).

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 agm011608751
data_agm011608751
_cell_length_a     13.10591
_cell_length_b     13.10591
_cell_length_c     3.66281
_cell_angle_alpha  93.93961
_cell_angle_beta   93.93961
_cell_angle_gamma  17.15531
_cell_volume       185.12497
_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 0.06686 0.06686 0.01483 1.00000
  Ce2 Ce 0.93314 0.93314 0.98517 1.00000
  Pu1 Pu 0.37797 0.37797 0.30048 1.00000
  Pu2 Pu 0.62203 0.62203 0.69952 1.00000
  Th1 Th 0.20647 0.20647 0.22778 1.00000
  Th2 Th 0.79353 0.79353 0.77222 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
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