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Sm12AgPd6

Alexandria ALEX

Alex-ID: agm003690664 · Space group: R-3 (#148)

Basic Information

Formula
Sm12AgPd6
Alex-ID
agm003690664
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
578.08
ų
Cell a
8.5696
Å
Cell b
8.5696
Å
Cell c
8.5696
Å
α angle
102.33
°
β angle
102.33
°
γ angle
102.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12AgPd6
Sm
12.00 · 63.2%
Ag
1.00 · 5.3%
Pd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1877
eV/atom
Formation energy
-0.3779
eV/atom
Corrected total energy
-97.8708
eV
Raw total energy
-97.8708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Sm3Pd Sm4AgPd SmPd

Computed at

2022-04-13 04:32:04.756590

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: agm003690664).

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 agm003690664
data_agm003690664
_cell_length_a     8.56965
_cell_length_b     8.56965
_cell_length_c     8.56965
_cell_angle_alpha  102.32995
_cell_angle_beta   102.32995
_cell_angle_gamma  102.32995
_cell_volume       578.08251
_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 0.82870 0.58666 0.43402 1.00000
  Sm2 Sm 0.43402 0.82870 0.58666 1.00000
  Sm3 Sm 0.58666 0.43402 0.82870 1.00000
  Sm4 Sm 0.17130 0.41334 0.56598 1.00000
  Sm5 Sm 0.56598 0.17130 0.41334 1.00000
  Sm6 Sm 0.41334 0.56598 0.17130 1.00000
  Sm7 Sm 0.07555 0.93883 0.32869 1.00000
  Sm8 Sm 0.06117 0.67131 0.92445 1.00000
  Sm9 Sm 0.67131 0.92445 0.06117 1.00000
  Sm10 Sm 0.92445 0.06117 0.67131 1.00000
  Sm11 Sm 0.93883 0.32869 0.07555 1.00000
  Sm12 Sm 0.32869 0.07555 0.93883 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.68549 0.85853 0.38007 1.00000
  Pd2 Pd 0.61993 0.31451 0.14147 1.00000
  Pd3 Pd 0.14147 0.61993 0.31451 1.00000
  Pd4 Pd 0.31451 0.14147 0.61993 1.00000
  Pd5 Pd 0.38007 0.68549 0.85853 1.00000
  Pd6 Pd 0.85853 0.38007 0.68549 1.00000
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