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CsPu2Pb3

Alexandria ALEX

Alex-ID: agm072006083 · Space group: P6/mmm (#191)

Basic Information

Formula
CsPu2Pb3
Alex-ID
agm072006083
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
219.78
ų
Cell a
7.0433
Å
Cell b
7.0433
Å
Cell c
5.1157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPu2Pb3
Cs
1.00 · 16.7%
Pu
2.00 · 33.3%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2295
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-40.4636
eV
Raw total energy
-40.4636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2436
Total magnetisation
11.0285
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

PuPb CsPb

Computed at

2024-09-13 14:00:05.569680

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: agm072006083).

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 agm072006083
data_agm072006083
_cell_length_a     7.04329
_cell_length_b     7.04329
_cell_length_c     5.11566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.77744
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.33333 0.66667 0.00000 1.00000
  Pu2 Pu 0.66667 0.33333 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
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