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Sm2MgCd4

Alexandria ALEX

Alex-ID: agm003465366 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2MgCd4
Alex-ID
agm003465366
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.93
ų
Cell a
5.0646
Å
Cell b
5.0646
Å
Cell c
8.8265
Å
α angle
106.67
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2MgCd4
Sm
2.00 · 28.6%
Mg
1.00 · 14.3%
Cd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4534
eV/atom
Formation energy
0.1279
eV/atom
Corrected total energy
-13.8403
eV
Raw total energy
-13.8403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
6.9849
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

SmCd2 SmMgCd2

Computed at

2022-02-18 00:00:49.253266

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: agm003465366).

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 agm003465366
data_agm003465366
_cell_length_a     5.06456
_cell_length_b     5.06456
_cell_length_c     8.82650
_cell_angle_alpha  106.67218
_cell_angle_beta   106.67218
_cell_angle_gamma  90.00000
_cell_volume       206.92610
_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 0.62895 0.62895 0.25789 1.00000
  Sm2 Sm 0.37105 0.37105 0.74211 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.82349 0.82349 0.64698 1.00000
  Cd2 Cd 0.17651 0.17651 0.35302 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.50000 0.00000 0.00000 1.00000
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