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Pu(In2Pb)2

Alexandria ALEX

Alex-ID: agm005993689 · Space group: Cmmm (#65)

Basic Information

Formula
Pu(In2Pb)2
Alex-ID
agm005993689
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.24
ų
Cell a
4.5202
Å
Cell b
6.7001
Å
Cell c
6.7001
Å
α angle
82.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(In2Pb)2
Pb
2.00 · 28.6%
In
4.00 · 57.1%
Pu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.0166
eV/atom
Corrected total energy
-32.9431
eV
Raw total energy
-32.9431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
14.5697
Total magnetisation
6.0364
μB

Additional Information

Prototype ID

AB2C4_2818_spg65

Decomposition

PuIn3 Pb In

Computed at

2023-09-30 14:06:10

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: agm005993689).

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 agm005993689
data_agm005993689
_cell_length_a     4.52025
_cell_length_b     6.70007
_cell_length_c     6.70006
_cell_angle_alpha  82.61644
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.23529
_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
  Pb1 Pb 0.00000 0.78986 0.21014 1.00000
  Pb2 Pb 0.00000 0.21014 0.78986 1.00000
  In1 In 0.00000 0.73577 0.73577 1.00000
  In2 In 0.00000 0.26423 0.26423 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
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