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Sm4MgCd3

Alexandria ALEX

Alex-ID: agm032244278 · Space group: R-3m (#166)

Basic Information

Formula
Sm4MgCd3
Alex-ID
agm032244278
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.95
ų
Cell a
9.3541
Å
Cell b
9.3541
Å
Cell c
9.3541
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4MgCd3
Sm
4.00 · 50.0%
Mg
1.00 · 12.5%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.2530
eV/atom
Corrected total energy
-25.2838
eV
Raw total energy
-25.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.8280
Total magnetisation
0.7407
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

Sm3MgCd2 SmCd

Computed at

2024-10-27 03:27:45.459922

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: agm032244278).

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 agm032244278
data_agm032244278
_cell_length_a     9.35412
_cell_length_b     9.35412
_cell_length_c     9.35412
_cell_angle_alpha  33.57254
_cell_angle_beta   33.57254
_cell_angle_gamma  33.57254
_cell_volume       222.94680
_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 0.37633 0.37633 0.37633 1.00000
  Sm2 Sm 0.87393 0.87393 0.87393 1.00000
  Sm3 Sm 0.12607 0.12607 0.12607 1.00000
  Sm4 Sm 0.62367 0.62367 0.62367 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.74644 0.74644 0.74644 1.00000
  Cd3 Cd 0.25356 0.25356 0.25356 1.00000
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