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SmPu2(NiGe)2

Alexandria ALEX

Alex-ID: agm004546212 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmPu2(NiGe)2
Alex-ID
agm004546212
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.87
ų
Cell a
4.0570
Å
Cell b
4.0570
Å
Cell c
9.0678
Å
α angle
77.07
°
β angle
77.07
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu2(NiGe)2
Sm
1.00 · 14.3%
Pu
2.00 · 28.6%
Ni
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1620
eV/atom
Formation energy
-0.3756
eV/atom
Corrected total energy
-56.8191
eV
Raw total energy
-56.8191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3501
Total magnetisation
-0.0158
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

Pu2Ni3Ge SmNiGe Pu5Ge3 Pu

Computed at

2022-06-22 21:26:11.656634

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: agm004546212).

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 agm004546212
data_agm004546212
_cell_length_a     4.05701
_cell_length_b     4.05701
_cell_length_c     9.06784
_cell_angle_alpha  77.07337
_cell_angle_beta   77.07337
_cell_angle_gamma  60.00000
_cell_volume       124.86820
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.15231 0.15231 0.54307 1.00000
  Pu2 Pu 0.84769 0.84769 0.45693 1.00000
  Ni1 Ni 0.57252 0.57252 0.28244 1.00000
  Ni2 Ni 0.42748 0.42748 0.71756 1.00000
  Ge1 Ge 0.73867 0.73867 0.78398 1.00000
  Ge2 Ge 0.26133 0.26133 0.21602 1.00000
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