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Ce4Pu4Ti3

Alexandria ALEX

Alex-ID: agm009683296 · Space group: P-1 (#2)

Basic Information

Formula
Ce4Pu4Ti3
Alex-ID
agm009683296
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.00
ų
Cell a
3.1925
Å
Cell b
7.4909
Å
Cell c
11.3337
Å
α angle
71.63
°
β angle
91.91
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pu4Ti3
Ce
4.00 · 36.4%
Pu
4.00 · 36.4%
Ti
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
0.1904
eV/atom
Corrected total energy
-102.6537
eV
Raw total energy
-102.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
28.7845
Total magnetisation
20.0337
μB

Additional Information

Prototype ID

A3B4C4_96_spg71

Decomposition

Ce6Pu Pu Ti

Computed at

2024-04-06 15:03:33

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: agm009683296).

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 agm009683296
data_agm009683296
_cell_length_a     3.19254
_cell_length_b     7.49092
_cell_length_c     11.33368
_cell_angle_alpha  71.63493
_cell_angle_beta   91.90800
_cell_angle_gamma  89.13837
_cell_volume       257.00485
_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 0.00313 0.44153 0.79075 1.00000
  Ce2 Ce 0.50996 0.26891 0.51369 1.00000
  Ce3 Ce 0.49004 0.73109 0.48631 1.00000
  Ce4 Ce 0.99687 0.55847 0.20925 1.00000
  Pu1 Pu 0.40420 0.70707 0.93562 1.00000
  Pu2 Pu 0.59580 0.29293 0.06438 1.00000
  Pu3 Pu 0.97533 0.17155 0.34165 1.00000
  Pu4 Pu 0.02467 0.82845 0.65835 1.00000
  Ti1 Ti 0.50467 0.07822 0.78225 1.00000
  Ti2 Ti 0.49533 0.92178 0.21775 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
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