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Sm12Mg4S

Alexandria ALEX

Alex-ID: agm099632525 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm12Mg4S
Alex-ID
agm099632525
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
527.93
ų
Cell a
10.0658
Å
Cell b
10.0658
Å
Cell c
5.2105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Mg4S
Sm
12.00 · 70.6%
Mg
4.00 · 23.5%
S
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.2233
eV/atom
Corrected total energy
-70.9842
eV
Raw total energy
-70.3207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.3921
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Sm6S5 SmMg Sm

Computed at

2025-04-16 10:04:13

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: agm099632525).

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 agm099632525
data_agm099632525
_cell_length_a     10.06584
_cell_length_b     10.06584
_cell_length_c     5.21047
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.93086
_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 0.00000 0.73189 0.50000 1.00000
  Sm2 Sm 0.50000 0.74259 0.50000 1.00000
  Sm3 Sm 0.00000 0.26811 0.50000 1.00000
  Sm4 Sm 0.50000 0.25741 0.50000 1.00000
  Sm5 Sm 0.73189 0.00000 0.50000 1.00000
  Sm6 Sm 0.26811 0.00000 0.50000 1.00000
  Sm7 Sm 0.74259 0.50000 0.50000 1.00000
  Sm8 Sm 0.25741 0.50000 0.50000 1.00000
  Sm9 Sm 0.00000 0.00000 0.00000 1.00000
  Sm10 Sm 0.50000 0.00000 0.00000 1.00000
  Sm11 Sm 0.00000 0.50000 0.00000 1.00000
  Sm12 Sm 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.75009 0.75009 0.00000 1.00000
  Mg2 Mg 0.24991 0.75009 0.00000 1.00000
  Mg3 Mg 0.75009 0.24991 0.00000 1.00000
  Mg4 Mg 0.24991 0.24991 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
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