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Ce2Pu5Ti2

Alexandria ALEX

Alex-ID: agm010016614 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pu5Ti2
Alex-ID
agm010016614
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.15
ų
Cell a
3.8809
Å
Cell b
5.6661
Å
Cell c
9.8894
Å
α angle
96.70
°
β angle
101.25
°
γ angle
70.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu5Ti2
Ce
2.00 · 22.2%
Pu
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
0.1099
eV/atom
Corrected total energy
-98.3280
eV
Raw total energy
-98.3280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
22.0555
Total magnetisation
7.4794
μB

Additional Information

Prototype ID

A2B2C5_803_spg12

Decomposition

Ce6Pu Pu Ti

Computed at

2024-04-20 04:56:06.998819

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: agm010016614).

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 agm010016614
data_agm010016614
_cell_length_a     3.88090
_cell_length_b     5.66612
_cell_length_c     9.88944
_cell_angle_alpha  96.70481
_cell_angle_beta   101.25064
_cell_angle_gamma  70.01678
_cell_volume       200.14876
_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 0.73732 0.16205 0.63625 1.00000
  Ce2 Ce 0.26268 0.83795 0.36375 1.00000
  Pu1 Pu 0.46935 0.26623 0.20663 1.00000
  Pu2 Pu 0.53065 0.73377 0.79337 1.00000
  Pu3 Pu 0.98780 0.66729 0.64049 1.00000
  Pu4 Pu 0.01220 0.33271 0.35951 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.26106 0.38064 0.90237 1.00000
  Ti2 Ti 0.73894 0.61936 0.09763 1.00000
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