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PuIn2SnTe4

Alexandria ALEX

Alex-ID: agm004820249 · Space group: P2/m (#10)

Basic Information

Formula
PuIn2SnTe4
Alex-ID
agm004820249
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
268.93
ų
Cell a
4.4766
Å
Cell b
8.0622
Å
Cell c
7.8760
Å
α angle
71.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuIn2SnTe4
Pu
1.00 · 12.5%
In
2.00 · 25.0%
Sn
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.4541
eV/atom
Corrected total energy
-40.0735
eV
Raw total energy
-40.0735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
16.3591
Total magnetisation
4.8346
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

InTe Pu3Te4 Sn SnTe

Computed at

2022-07-14 08:41:22.610849

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: agm004820249).

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 agm004820249
data_agm004820249
_cell_length_a     4.47660
_cell_length_b     8.06220
_cell_length_c     7.87599
_cell_angle_alpha  71.10254
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       268.93271
_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 0.00000 0.49999 0.50000 1.00000
  In1 In 0.00000 0.00000 1.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.00000 0.73999 0.74308 1.00000
  Te2 Te 1.00000 0.26001 0.25691 1.00000
  Te3 Te 0.50000 0.73141 0.26444 1.00000
  Te4 Te 0.50000 0.26859 0.73556 1.00000
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