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Pu7Ti2

Alexandria ALEX

Alex-ID: agm009654053 · Space group: P1 (#1)

Basic Information

Formula
Pu7Ti2
Alex-ID
agm009654053
Elements
2
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.52
ų
Cell a
3.3897
Å
Cell b
5.6751
Å
Cell c
8.6242
Å
α angle
86.06
°
β angle
86.03
°
γ angle
101.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7Ti2
Pu
7.00 · 77.8%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
0.0462
eV/atom
Corrected total energy
-115.6977
eV
Raw total energy
-115.6976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.8094
Total magnetisation
2.1513
μB

Additional Information

Prototype ID

A2B7_153_spg69

Decomposition

Ti Pu

Computed at

2024-04-20 17:33:09.817320

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: agm009654053).

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 agm009654053
data_agm009654053
_cell_length_a     3.38971
_cell_length_b     5.67511
_cell_length_c     8.62420
_cell_angle_alpha  86.05712
_cell_angle_beta   86.02511
_cell_angle_gamma  101.64270
_cell_volume       161.51675
_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 0.62452 0.77720 0.94326 1.00000
  Pu2 Pu 0.75110 0.36436 0.95978 1.00000
  Pu3 Pu 0.00423 0.00638 0.58678 1.00000
  Pu4 Pu 0.85942 0.89615 0.32955 1.00000
  Pu5 Pu 0.17587 0.23250 0.14160 1.00000
  Pu6 Pu 0.51767 0.11169 0.76252 1.00000
  Pu7 Pu 0.28986 0.66230 0.21853 1.00000
  Ti1 Ti 0.17279 0.60365 0.63072 1.00000
  Ti2 Ti 0.60454 0.34578 0.42725 1.00000
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