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Sm5MgSi2

Alexandria ALEX

Alex-ID: agm005913629 · Space group: I4/mcm (#140)

Basic Information

Formula
Sm5MgSi2
Alex-ID
agm005913629
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
452.28
ų
Cell a
7.7139
Å
Cell b
7.7139
Å
Cell c
9.3555
Å
α angle
114.35
°
β angle
114.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5MgSi2
Sm
10.00 · 62.5%
Mg
2.00 · 12.5%
Si
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.3781
eV/atom
Corrected total energy
-78.1656
eV
Raw total energy
-78.1656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6455
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Sm2MgSi2 Sm

Computed at

2023-08-28 16:32:13

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: agm005913629).

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 agm005913629
data_agm005913629
_cell_length_a     7.71391
_cell_length_b     7.71391
_cell_length_c     9.35545
_cell_angle_alpha  114.34741
_cell_angle_beta   114.34741
_cell_angle_gamma  90.00000
_cell_volume       452.28201
_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 0.53925 0.69149 0.73074 1.00000
  Sm2 Sm 0.80851 0.96075 0.26926 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Sm5 Sm 0.19149 0.03925 0.73074 1.00000
  Sm6 Sm 0.69149 0.19149 0.73074 1.00000
  Sm7 Sm 0.03925 0.53925 0.73074 1.00000
  Sm8 Sm 0.30851 0.80851 0.26926 1.00000
  Sm9 Sm 0.96075 0.46075 0.26926 1.00000
  Sm10 Sm 0.46075 0.30851 0.26926 1.00000
  Mg1 Mg 0.75000 0.75000 0.50000 1.00000
  Mg2 Mg 0.25000 0.25000 0.50000 1.00000
  Si1 Si 0.11820 0.38180 0.00000 1.00000
  Si2 Si 0.61820 0.11821 1.00000 1.00000
  Si3 Si 0.38179 0.88180 0.00000 1.00000
  Si4 Si 0.88179 0.61821 1.00000 1.00000
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