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AcPuSn4

Alexandria ALEX

Alex-ID: agm070019983 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
AcPuSn4
Alex-ID
agm070019983
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
176.73
ų
Cell a
6.5449
Å
Cell b
6.5449
Å
Cell c
5.0219
Å
α angle
67.44
°
β angle
67.44
°
γ angle
67.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPuSn4
Ac
1.00 · 16.7%
Pu
1.00 · 16.7%
Sn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.3511
eV/atom
Corrected total energy
-36.5583
eV
Raw total energy
-36.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.6328
Total magnetisation
6.1643
μB

Additional Information

Prototype ID

ABC4_123_spg12

Decomposition

Ac3Sn4 PuSn2 PuSn3

Computed at

2024-09-25 05:27:50.945830

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: agm070019983).

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 agm070019983
data_agm070019983
_cell_length_a     6.54490
_cell_length_b     6.54490
_cell_length_c     5.02188
_cell_angle_alpha  67.44327
_cell_angle_beta   67.44327
_cell_angle_gamma  67.90729
_cell_volume       176.72705
_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
  Ac1 Ac 0.04751 0.04751 0.45225 1.00000
  Pu1 Pu 0.43642 0.43642 0.56325 1.00000
  Sn1 Sn 0.06482 0.62833 0.15308 1.00000
  Sn2 Sn 0.45855 0.86319 0.83891 1.00000
  Sn3 Sn 0.86319 0.45855 0.83891 1.00000
  Sn4 Sn 0.62833 0.06482 0.15308 1.00000
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