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Sm(PuGe)2

Alexandria ALEX

Alex-ID: agm003398752 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm(PuGe)2
Alex-ID
agm003398752
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
233.34
ų
Cell a
3.5605
Å
Cell b
5.5325
Å
Cell c
12.0907
Å
α angle
101.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(PuGe)2
Sm
2.00 · 20.0%
Pu
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4402
eV/atom
Formation energy
-0.1325
eV/atom
Corrected total energy
-86.5693
eV
Raw total energy
-86.5693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.2997
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB2C2_1627_spg11

Decomposition

Pu5Ge3 Sm4Ge3 SmGe

Computed at

2022-02-10 16:45:27.403790

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: agm003398752).

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 agm003398752
data_agm003398752
_cell_length_a     3.56054
_cell_length_b     5.53246
_cell_length_c     12.09074
_cell_angle_alpha  101.56182
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.33688
_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 0.25000 0.76991 0.26909 1.00000
  Sm2 Sm 0.75000 0.23009 0.73091 1.00000
  Pu1 Pu 0.25000 0.90130 0.94766 1.00000
  Pu2 Pu 0.75000 0.09870 0.05234 1.00000
  Pu3 Pu 0.25000 0.36368 0.49240 1.00000
  Pu4 Pu 0.75000 0.63632 0.50760 1.00000
  Ge1 Ge 0.25000 0.71898 0.70649 1.00000
  Ge2 Ge 0.75000 0.28102 0.29351 1.00000
  Ge3 Ge 0.25000 0.38690 0.93244 1.00000
  Ge4 Ge 0.75000 0.61310 0.06756 1.00000
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