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Sm12GePd6

Alexandria ALEX

Alex-ID: agm003687285 · Space group: R-3 (#148)

Basic Information

Formula
Sm12GePd6
Alex-ID
agm003687285
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
577.96
ų
Cell a
8.4673
Å
Cell b
8.4673
Å
Cell c
8.4673
Å
α angle
99.64
°
β angle
99.64
°
γ angle
99.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12GePd6
Sm
12.00 · 63.2%
Ge
1.00 · 5.3%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
-0.4629
eV/atom
Corrected total energy
-101.2515
eV
Raw total energy
-101.2515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
20.0625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Sm3Pd Sm5Ge3 SmPd

Computed at

2022-04-12 22:22:57.017076

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: agm003687285).

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 agm003687285
data_agm003687285
_cell_length_a     8.46734
_cell_length_b     8.46734
_cell_length_c     8.46734
_cell_angle_alpha  99.64473
_cell_angle_beta   99.64473
_cell_angle_gamma  99.64473
_cell_volume       577.95925
_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 0.82011 0.58727 0.42335 1.00000
  Sm2 Sm 0.42335 0.82011 0.58727 1.00000
  Sm3 Sm 0.58727 0.42335 0.82011 1.00000
  Sm4 Sm 0.17989 0.41273 0.57665 1.00000
  Sm5 Sm 0.57665 0.17989 0.41273 1.00000
  Sm6 Sm 0.41273 0.57665 0.17989 1.00000
  Sm7 Sm 0.08633 0.94156 0.32464 1.00000
  Sm8 Sm 0.05844 0.67536 0.91367 1.00000
  Sm9 Sm 0.67536 0.91367 0.05844 1.00000
  Sm10 Sm 0.91367 0.05844 0.67536 1.00000
  Sm11 Sm 0.94156 0.32464 0.08633 1.00000
  Sm12 Sm 0.32464 0.08633 0.94156 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.67910 0.86507 0.38574 1.00000
  Pd2 Pd 0.61426 0.32090 0.13493 1.00000
  Pd3 Pd 0.13493 0.61426 0.32090 1.00000
  Pd4 Pd 0.32090 0.13493 0.61426 1.00000
  Pd5 Pd 0.38574 0.67910 0.86507 1.00000
  Pd6 Pd 0.86507 0.38574 0.67910 1.00000
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