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Pu2Ti5Pb2

Alexandria ALEX

Alex-ID: agm009226852 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu2Ti5Pb2
Alex-ID
agm009226852
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
183.08
ų
Cell a
4.8348
Å
Cell b
4.8348
Å
Cell c
9.0434
Å
α angle
89.99
°
β angle
89.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ti5Pb2
Pu
2.00 · 22.2%
Ti
5.00 · 55.6%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
0.0578
eV/atom
Corrected total energy
-75.0350
eV
Raw total energy
-75.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
16.5331
Total magnetisation
10.4274
μB

Additional Information

Prototype ID

A2B2C5_87_spg164

Decomposition

Ti PuPb

Computed at

2024-03-11 14:02:49.726682

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: agm009226852).

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 agm009226852
data_agm009226852
_cell_length_a     4.83479
_cell_length_b     4.83479
_cell_length_c     9.04345
_cell_angle_alpha  89.99327
_cell_angle_beta   89.99327
_cell_angle_gamma  60.00367
_cell_volume       183.07795
_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 0.00018 0.00018 0.65860 1.00000
  Pu2 Pu 0.99982 0.99982 0.34140 1.00000
  Ti1 Ti 0.66669 0.66669 0.78884 1.00000
  Ti2 Ti 0.33331 0.33331 0.21116 1.00000
  Ti3 Ti 0.33344 0.33344 0.53216 1.00000
  Ti4 Ti 0.66656 0.66656 0.46784 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33337 0.33337 0.86853 1.00000
  Pb2 Pb 0.66663 0.66663 0.13147 1.00000
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