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Pr12Sm6Cd

Alexandria ALEX

Alex-ID: agm006123796 · Space group: R-3m (#166)

Basic Information

Formula
Pr12Sm6Cd
Alex-ID
agm006123796
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
678.73
ų
Cell a
8.8790
Å
Cell b
8.8790
Å
Cell c
8.8790
Å
α angle
97.77
°
β angle
97.77
°
γ angle
97.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Sm6Cd
Pr
12.00 · 63.2%
Sm
6.00 · 31.6%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
0.1101
eV/atom
Corrected total energy
-84.5803
eV
Raw total energy
-84.5803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.9164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

PrSmCd PrSm4 Pr

Computed at

2023-08-25 14:58:35.856097

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: agm006123796).

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 agm006123796
data_agm006123796
_cell_length_a     8.87903
_cell_length_b     8.87903
_cell_length_c     8.87903
_cell_angle_alpha  97.77352
_cell_angle_beta   97.77352
_cell_angle_gamma  97.77353
_cell_volume       678.73356
_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
  Pr1 Pr 0.58136 0.17142 0.58080 1.00000
  Pr2 Pr 0.17142 0.58080 0.58136 1.00000
  Pr3 Pr 0.58080 0.58136 0.17142 1.00000
  Pr4 Pr 0.41864 0.82858 0.41920 1.00000
  Pr5 Pr 0.82858 0.41920 0.41864 1.00000
  Pr6 Pr 0.41920 0.41864 0.82858 1.00000
  Pr7 Pr 0.25980 0.00107 0.74011 1.00000
  Pr8 Pr 0.25989 0.74020 0.99893 1.00000
  Pr9 Pr 0.99893 0.25989 0.74020 1.00000
  Pr10 Pr 0.74020 0.99893 0.25989 1.00000
  Pr11 Pr 0.74011 0.25980 0.00107 1.00000
  Pr12 Pr 0.00107 0.74011 0.25980 1.00000
  Sm1 Sm 0.13508 0.13677 0.40599 1.00000
  Sm2 Sm 0.86323 0.59401 0.86492 1.00000
  Sm3 Sm 0.59401 0.86492 0.86323 1.00000
  Sm4 Sm 0.86492 0.86323 0.59401 1.00000
  Sm5 Sm 0.13677 0.40599 0.13508 1.00000
  Sm6 Sm 0.40599 0.13508 0.13677 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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