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Sm3MgCd8

Alexandria ALEX

Alex-ID: agm003585484 · Space group: R3m (#160)

Basic Information

Formula
Sm3MgCd8
Alex-ID
agm003585484
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
295.25
ų
Cell a
5.9419
Å
Cell b
5.9419
Å
Cell c
10.2477
Å
α angle
73.15
°
β angle
73.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3MgCd8
Sm
3.00 · 25.0%
Mg
1.00 · 8.3%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.2257
eV/atom
Corrected total energy
-25.8625
eV
Raw total energy
-25.8625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

SmCd3 SmMgCd2

Computed at

2022-04-03 13:29:20.065175

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: agm003585484).

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 agm003585484
data_agm003585484
_cell_length_a     5.94187
_cell_length_b     5.94187
_cell_length_c     10.24766
_cell_angle_alpha  73.14724
_cell_angle_beta   73.14724
_cell_angle_gamma  60.00000
_cell_volume       295.25115
_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 0.37708 0.37708 0.86877 1.00000
  Sm2 Sm 0.99617 0.99617 0.01150 1.00000
  Sm3 Sm 0.50200 0.50200 0.49400 1.00000
  Mg1 Mg 0.87295 0.87295 0.38115 1.00000
  Cd1 Cd 0.93633 0.43848 0.18671 1.00000
  Cd2 Cd 0.43682 0.93819 0.68681 1.00000
  Cd3 Cd 0.43848 0.43848 0.18671 1.00000
  Cd4 Cd 0.93819 0.93819 0.68681 1.00000
  Cd5 Cd 0.18741 0.18741 0.43776 1.00000
  Cd6 Cd 0.68791 0.68791 0.93626 1.00000
  Cd7 Cd 0.43848 0.93633 0.18671 1.00000
  Cd8 Cd 0.93819 0.43682 0.68681 1.00000
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