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Pu2InSn4

Alexandria ALEX

Alex-ID: agm005992027 · Space group: Cmmm (#65)

Basic Information

Formula
Pu2InSn4
Alex-ID
agm005992027
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
194.25
ų
Cell a
4.9152
Å
Cell b
6.3920
Å
Cell c
6.3920
Å
α angle
104.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2InSn4
In
1.00 · 14.3%
Sn
4.00 · 57.1%
Pu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.2123
eV/atom
Corrected total energy
-48.9310
eV
Raw total energy
-48.9310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
21.4242
Total magnetisation
10.9860
μB

Additional Information

Prototype ID

AB2C4_2467_spg65

Decomposition

PuSn2 PuInSn2

Computed at

2023-10-19 23:09:29

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: agm005992027).

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 agm005992027
data_agm005992027
_cell_length_a     4.91522
_cell_length_b     6.39200
_cell_length_c     6.39199
_cell_angle_alpha  104.69659
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.25356
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.80391 0.80391 1.00000
  Sn2 Sn 0.00000 0.19609 0.19609 1.00000
  Sn3 Sn 0.50000 0.00000 0.50000 1.00000
  Sn4 Sn 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.71126 0.28874 1.00000
  Pu2 Pu 1.00000 0.28874 0.71126 1.00000
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