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Pu2MgSn5

Alexandria ALEX

Alex-ID: agm048362163 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pu2MgSn5
Alex-ID
agm048362163
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.45
ų
Cell a
6.5114
Å
Cell b
6.5114
Å
Cell c
6.5114
Å
α angle
118.10
°
β angle
118.10
°
γ angle
93.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MgSn5
Pu
2.00 · 25.0%
Mg
1.00 · 12.5%
Sn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.3530
eV/atom
Corrected total energy
-53.0967
eV
Raw total energy
-53.0967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8211
Total magnetisation
-11.0571
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Pu2MgSn5

Computed at

2024-11-10 09:50:40.491211

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: agm048362163).

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 agm048362163
data_agm048362163
_cell_length_a     6.51137
_cell_length_b     6.51137
_cell_length_c     6.51137
_cell_angle_alpha  118.10159
_cell_angle_beta   118.10159
_cell_angle_gamma  93.32085
_cell_volume       200.44753
_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 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.00000 0.50000 0.00000 1.00000
  Sn5 Sn 0.50000 0.50000 0.00000 1.00000
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