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Ce3Pu3Sn5

Alexandria ALEX

Alex-ID: agm005680023 · Space group: Cm (#8)

Basic Information

Formula
Ce3Pu3Sn5
Alex-ID
agm005680023
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
292.10
ų
Cell a
4.3296
Å
Cell b
9.4265
Å
Cell c
10.2374
Å
α angle
127.73
°
β angle
77.80
°
γ angle
117.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pu3Sn5
Ce
3.00 · 27.3%
Pu
3.00 · 27.3%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.4183
eV/atom
Corrected total energy
-85.4128
eV
Raw total energy
-85.4128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
19.8493
Total magnetisation
-6.5209
μB

Additional Information

Prototype ID

A3B3C5_81_spg8

Decomposition

Ce5Sn4 PuSn Ce6PuSn2

Computed at

2023-06-25 03:45:00.020366

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: agm005680023).

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 agm005680023
data_agm005680023
_cell_length_a     4.32957
_cell_length_b     9.42648
_cell_length_c     10.23744
_cell_angle_alpha  127.72880
_cell_angle_beta   77.79511
_cell_angle_gamma  117.34028
_cell_volume       292.09895
_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
  Ce1 Ce 0.38557 0.74032 0.80039 1.00000
  Ce2 Ce 0.34528 0.96708 0.33454 1.00000
  Ce3 Ce 0.28611 0.19300 0.90450 1.00000
  Pu1 Pu 0.21249 0.40240 0.47071 1.00000
  Pu2 Pu 0.15092 0.61211 0.01317 1.00000
  Pu3 Pu 0.78965 0.07758 0.66688 1.00000
  Sn1 Sn 0.57970 0.38731 0.70622 1.00000
  Sn2 Sn 0.54516 0.63732 0.27529 1.00000
  Sn3 Sn 0.73499 0.28150 0.18391 1.00000
  Sn4 Sn 0.01099 0.73943 0.54790 1.00000
  Sn5 Sn 0.95914 0.96195 0.09650 1.00000
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