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Ce3(PuTi)4

Alexandria ALEX

Alex-ID: agm010058321 · Space group: P-1 (#2)

Basic Information

Formula
Ce3(PuTi)4
Alex-ID
agm010058321
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
237.11
ų
Cell a
5.0581
Å
Cell b
5.7803
Å
Cell c
10.2442
Å
α angle
93.33
°
β angle
120.77
°
γ angle
68.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(PuTi)4
Ce
3.00 · 27.3%
Pu
4.00 · 36.4%
Ti
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
0.1356
eV/atom
Corrected total energy
-105.2180
eV
Raw total energy
-105.2179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
18.9487
Total magnetisation
2.2377
μB

Additional Information

Prototype ID

A3B4C4_582_spg2

Decomposition

Ce6Pu Pu Ti

Computed at

2024-04-06 15:04:26

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: agm010058321).

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 agm010058321
data_agm010058321
_cell_length_a     5.05810
_cell_length_b     5.78026
_cell_length_c     10.24421
_cell_angle_alpha  93.32925
_cell_angle_beta   120.76736
_cell_angle_gamma  68.89955
_cell_volume       237.11144
_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 0.09807 0.10848 0.89284 1.00000
  Ce2 Ce 0.90193 0.89152 0.10716 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.79934 0.31816 0.61149 1.00000
  Pu2 Pu 0.20066 0.68184 0.38851 1.00000
  Pu3 Pu 0.68947 0.59457 0.29361 1.00000
  Pu4 Pu 0.31053 0.40543 0.70639 1.00000
  Ti1 Ti 0.56518 0.81373 0.73542 1.00000
  Ti2 Ti 0.14473 0.13598 0.43547 1.00000
  Ti3 Ti 0.85527 0.86402 0.56453 1.00000
  Ti4 Ti 0.43482 0.18627 0.26458 1.00000
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