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Pu3Ti2Co7

Alexandria ALEX

Alex-ID: agm024278924 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Ti2Co7
Alex-ID
agm024278924
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.68
ų
Cell a
5.1505
Å
Cell b
5.1505
Å
Cell c
8.3670
Å
α angle
72.07
°
β angle
107.93
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ti2Co7
Pu
3.00 · 25.0%
Ti
2.00 · 16.7%
Co
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.1314
eV/atom
Corrected total energy
-110.2286
eV
Raw total energy
-110.2286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.5386
Total magnetisation
-10.8240
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Ti9Co11 Pu PuCo2

Computed at

2025-05-17 15:42:24

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: agm024278924).

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 agm024278924
data_agm024278924
_cell_length_a     5.15046
_cell_length_b     5.15046
_cell_length_c     8.36696
_cell_angle_alpha  72.07135
_cell_angle_beta   107.92865
_cell_angle_gamma  119.98875
_cell_volume       179.68225
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.86162 0.13838 0.58482 1.00000
  Pu3 Pu 0.13838 0.86162 0.41518 1.00000
  Ti1 Ti 0.66531 0.33469 0.99584 1.00000
  Ti2 Ti 0.33469 0.66531 0.00416 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.41405 0.08372 0.74410 1.00000
  Co3 Co 0.91628 0.58595 0.74410 1.00000
  Co4 Co 0.41401 0.58599 0.74410 1.00000
  Co5 Co 0.58595 0.91628 0.25590 1.00000
  Co6 Co 0.58599 0.41401 0.25590 1.00000
  Co7 Co 0.08372 0.41405 0.25590 1.00000
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