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PuMg3Sn2

Alexandria ALEX

Alex-ID: agm005609557 · Space group: Immm (#71)

Basic Information

Formula
PuMg3Sn2
Alex-ID
agm005609557
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
307.07
ų
Cell a
4.7189
Å
Cell b
8.7517
Å
Cell c
8.7513
Å
α angle
63.63
°
β angle
74.36
°
γ angle
74.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMg3Sn2
Pu
2.00 · 16.7%
Mg
6.00 · 50.0%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-56.3706
eV
Raw total energy
-56.3706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
25.8510
Total magnetisation
12.4464
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

PuMgSn Mg2Sn

Computed at

2023-08-22 15:46:49.487814

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: agm005609557).

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 agm005609557
data_agm005609557
_cell_length_a     4.71887
_cell_length_b     8.75168
_cell_length_c     8.75134
_cell_angle_alpha  63.62842
_cell_angle_beta   74.35904
_cell_angle_gamma  74.35966
_cell_volume       307.07319
_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 0.87635 0.12355 0.12375 1.00000
  Pu2 Pu 0.12365 0.87645 0.87625 1.00000
  Mg1 Mg 0.31748 0.47602 0.88903 1.00000
  Mg2 Mg 0.99988 0.34003 0.66020 1.00000
  Mg3 Mg 0.68245 0.11105 0.52405 1.00000
  Mg4 Mg 0.31755 0.88895 0.47595 1.00000
  Mg5 Mg 0.00012 0.65997 0.33980 1.00000
  Mg6 Mg 0.68252 0.52398 0.11097 1.00000
  Sn1 Sn 0.49996 0.16000 0.84008 1.00000
  Sn2 Sn 0.50004 0.84000 0.15992 1.00000
  Sn3 Sn 0.80101 0.69906 0.69892 1.00000
  Sn4 Sn 0.19899 0.30094 0.30108 1.00000
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