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Sm4Mg2Cd

Alexandria ALEX

Alex-ID: agm005991636 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm4Mg2Cd
Alex-ID
agm005991636
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.81
ų
Cell a
6.5750
Å
Cell b
6.5750
Å
Cell c
6.5750
Å
α angle
109.66
°
β angle
109.38
°
γ angle
109.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Mg2Cd
Sm
4.00 · 57.1%
Mg
2.00 · 28.6%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-22.8588
eV
Raw total energy
-22.8588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
10.5484
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Sm4Mg3Cd Sm3MgCd2 Sm

Computed at

2023-10-13 18:28:15

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: agm005991636).

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 agm005991636
data_agm005991636
_cell_length_a     6.57501
_cell_length_b     6.57501
_cell_length_c     6.57501
_cell_angle_alpha  109.66292
_cell_angle_beta   109.37545
_cell_angle_gamma  109.37546
_cell_volume       218.80810
_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 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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