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Sm3Mg3Cd

Alexandria ALEX

Alex-ID: agm005991018 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3Mg3Cd
Alex-ID
agm005991018
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
410.11
ų
Cell a
7.6287
Å
Cell b
7.6287
Å
Cell c
7.0484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg3Cd
Sm
6.00 · 42.9%
Mg
6.00 · 42.9%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.0169
eV/atom
Corrected total energy
-39.9921
eV
Raw total energy
-39.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
12.1803
Total magnetisation
1.0884
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Sm6Mg5Cd Sm2(MgCd)3 SmMg3

Computed at

2023-08-06 06:43:37.163876

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: agm005991018).

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 agm005991018
data_agm005991018
_cell_length_a     7.62874
_cell_length_b     7.62874
_cell_length_c     7.04837
_cell_angle_alpha  90.00056
_cell_angle_beta   90.00055
_cell_angle_gamma  88.78148
_cell_volume       410.10588
_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 1.00000 1.00000 0.74885 1.00000
  Sm2 Sm 0.49983 0.00016 0.24686 1.00000
  Sm3 Sm 0.00016 0.49983 0.24686 1.00000
  Sm4 Sm 0.50017 0.99984 0.75314 1.00000
  Sm5 Sm 0.99984 0.50017 0.75314 1.00000
  Sm6 Sm 0.00000 0.00000 0.25115 1.00000
  Mg1 Mg 0.28621 0.28621 0.50037 1.00000
  Mg2 Mg 0.29098 0.70902 0.50000 1.00000
  Mg3 Mg 0.70902 0.29098 0.50000 1.00000
  Mg4 Mg 0.32966 0.67034 0.00000 1.00000
  Mg5 Mg 0.67034 0.32966 1.00000 1.00000
  Mg6 Mg 0.71379 0.71379 0.49963 1.00000
  Cd1 Cd 0.26868 0.26868 0.99973 1.00000
  Cd2 Cd 0.73132 0.73132 0.00027 1.00000
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