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Sm6MgZn

Alexandria ALEX

Alex-ID: agm003767239 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm6MgZn
Alex-ID
agm003767239
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
242.46
ų
Cell a
9.1298
Å
Cell b
8.5550
Å
Cell c
6.2469
Å
α angle
46.93
°
β angle
43.00
°
γ angle
57.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6MgZn
Sm
6.00 · 75.0%
Mg
1.00 · 12.5%
Zn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-31.0918
eV
Raw total energy
-31.0918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
8.5110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_251_spg166

Decomposition

Sm3MgZn2 SmMg Sm

Computed at

2022-04-20 04:37:15.075870

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: agm003767239).

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 agm003767239
data_agm003767239
_cell_length_a     9.12976
_cell_length_b     8.55504
_cell_length_c     6.24694
_cell_angle_alpha  46.92513
_cell_angle_beta   43.00422
_cell_angle_gamma  57.63320
_cell_volume       242.45661
_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 0.03032 0.44088 0.77095 1.00000
  Sm2 Sm 0.75750 0.96697 0.71790 1.00000
  Sm3 Sm 0.55781 0.24210 0.16939 1.00000
  Sm4 Sm 0.24250 0.03303 0.28210 1.00000
  Sm5 Sm 0.96968 0.55912 0.22905 1.00000
  Sm6 Sm 0.44219 0.75790 0.83061 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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