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Sm2Pu2Ge3

Alexandria ALEX

Alex-ID: agm003309062 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Pu2Ge3
Alex-ID
agm003309062
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.11
ų
Cell a
5.0656
Å
Cell b
8.2492
Å
Cell c
5.1147
Å
α angle
102.19
°
β angle
119.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Pu2Ge3
Sm
2.00 · 28.6%
Pu
2.00 · 28.6%
Ge
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
-0.4023
eV/atom
Corrected total energy
-54.7792
eV
Raw total energy
-54.7792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.9553
Total magnetisation
11.2642
μB

Additional Information

Prototype ID

A2B2C3_273_spg166

Decomposition

Pu5Ge3 Sm4Ge3 SmGe

Computed at

2022-02-02 18:03:07.854453

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: agm003309062).

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 agm003309062
data_agm003309062
_cell_length_a     5.06565
_cell_length_b     8.24919
_cell_length_c     5.11467
_cell_angle_alpha  102.19307
_cell_angle_beta   119.68345
_cell_angle_gamma  90.00000
_cell_volume       180.11205
_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
  Sm1 Sm 0.63647 0.86983 0.27294 1.00000
  Sm2 Sm 0.36353 0.13017 0.72706 1.00000
  Pu1 Pu 0.91237 0.63595 0.82474 1.00000
  Pu2 Pu 0.08763 0.36405 0.17526 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.73420 0.28037 0.46839 1.00000
  Ge3 Ge 0.26580 0.71963 0.53161 1.00000
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