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Pu3Ta2Sn3

Alexandria ALEX

Alex-ID: agm009587124 · Space group: Immm (#71)

Basic Information

Formula
Pu3Ta2Sn3
Alex-ID
agm009587124
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
186.62
ų
Cell a
9.8743
Å
Cell b
9.8743
Å
Cell c
9.8743
Å
α angle
154.71
°
β angle
152.97
°
γ angle
37.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ta2Sn3
Pu
3.00 · 37.5%
Ta
2.00 · 25.0%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-79.3617
eV
Raw total energy
-79.3617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.4130
Total magnetisation
5.5090
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Ta PuSn

Computed at

2024-03-08 04:10:55.897698

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: agm009587124).

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 agm009587124
data_agm009587124
_cell_length_a     9.87428
_cell_length_b     9.87428
_cell_length_c     9.87428
_cell_angle_alpha  154.71174
_cell_angle_beta   152.97167
_cell_angle_gamma  37.34927
_cell_volume       186.61904
_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 0.86945 0.36945 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.13055 0.63055 0.50000 1.00000
  Ta1 Ta 0.75106 0.75106 0.00000 1.00000
  Ta2 Ta 0.24894 0.24894 0.00000 1.00000
  Sn1 Sn 0.35593 0.85593 0.50000 1.00000
  Sn2 Sn 0.64407 0.14407 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
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