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Sm12ErCd6

Alexandria ALEX

Alex-ID: agm003689415 · Space group: R-3 (#148)

Basic Information

Formula
Sm12ErCd6
Alex-ID
agm003689415
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
562.48
ų
Cell a
8.2615
Å
Cell b
8.2615
Å
Cell c
8.2615
Å
α angle
87.65
°
β angle
87.65
°
γ angle
87.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12ErCd6
Sm
12.00 · 63.2%
Er
1.00 · 5.3%
Cd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.0914
eV/atom
Corrected total energy
-68.5232
eV
Raw total energy
-68.5232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4799
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Sm2Cd SmErCd Sm

Computed at

2022-04-28 10:12:08.172335

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: agm003689415).

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 agm003689415
data_agm003689415
_cell_length_a     8.26148
_cell_length_b     8.26148
_cell_length_c     8.26148
_cell_angle_alpha  87.65352
_cell_angle_beta   87.65352
_cell_angle_gamma  87.65352
_cell_volume       562.48121
_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 0.80572 0.53405 0.43284 1.00000
  Sm2 Sm 0.43284 0.80572 0.53405 1.00000
  Sm3 Sm 0.53405 0.43284 0.80572 1.00000
  Sm4 Sm 0.19428 0.46595 0.56716 1.00000
  Sm5 Sm 0.56716 0.19428 0.46595 1.00000
  Sm6 Sm 0.46595 0.56716 0.19428 1.00000
  Sm7 Sm 0.03675 0.15655 0.38165 1.00000
  Sm8 Sm 0.84345 0.61835 0.96325 1.00000
  Sm9 Sm 0.61835 0.96325 0.84345 1.00000
  Sm10 Sm 0.96325 0.84345 0.61835 1.00000
  Sm11 Sm 0.15655 0.38165 0.03675 1.00000
  Sm12 Sm 0.38165 0.03675 0.15655 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.73652 0.88752 0.26116 1.00000
  Cd2 Cd 0.73884 0.26348 0.11248 1.00000
  Cd3 Cd 0.11248 0.73884 0.26348 1.00000
  Cd4 Cd 0.26348 0.11248 0.73884 1.00000
  Cd5 Cd 0.26116 0.73652 0.88752 1.00000
  Cd6 Cd 0.88752 0.26116 0.73652 1.00000
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