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Sm3YCd4

Alexandria ALEX

Alex-ID: agm030795279 · Space group: R-3m (#166)

Basic Information

Formula
Sm3YCd4
Alex-ID
agm030795279
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.49
ų
Cell a
9.3035
Å
Cell b
9.3035
Å
Cell c
9.3035
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3YCd4
Sm
3.00 · 37.5%
Y
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-26.8419
eV
Raw total energy
-26.8419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5472
Total magnetisation
1.6968
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

SmYCd2 SmCd

Computed at

2024-11-13 23:10:51.989837

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: agm030795279).

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 agm030795279
data_agm030795279
_cell_length_a     9.30348
_cell_length_b     9.30348
_cell_length_c     9.30348
_cell_angle_alpha  33.58448
_cell_angle_beta   33.58448
_cell_angle_gamma  33.58448
_cell_volume       219.48768
_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 0.74966 0.74966 0.74966 1.00000
  Sm2 Sm 0.25034 0.25034 0.25034 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.37421 0.37421 0.37421 1.00000
  Cd2 Cd 0.87588 0.87588 0.87588 1.00000
  Cd3 Cd 0.12412 0.12412 0.12412 1.00000
  Cd4 Cd 0.62579 0.62579 0.62579 1.00000
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