Navigation

HEAS Data Platform · Materials Science Database

Sm5Mg

Alexandria ALEX

Alex-ID: agm003200764 · Space group: R32 (#155)

Basic Information

Formula
Sm5Mg
Alex-ID
agm003200764
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
192.49
ų
Cell a
6.7191
Å
Cell b
6.7191
Å
Cell c
6.7191
Å
α angle
55.58
°
β angle
55.58
°
γ angle
55.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Mg
Sm
5.00 · 83.3%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
0.0124
eV/atom
Corrected total energy
-25.1377
eV
Raw total energy
-25.1377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

SmMg Sm

Computed at

2021-12-03 03:07:47.337555

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: agm003200764).

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 agm003200764
data_agm003200764
_cell_length_a     6.71908
_cell_length_b     6.71908
_cell_length_c     6.71908
_cell_angle_alpha  55.58030
_cell_angle_beta   55.58030
_cell_angle_gamma  55.58029
_cell_volume       192.49014
_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 0.14026 0.85974 1.00000
  Sm2 Sm 0.14026 0.85974 0.50000 1.00000
  Sm3 Sm 0.85974 0.50000 0.14026 1.00000
  Sm4 Sm 0.33799 0.33799 0.33799 1.00000
  Sm5 Sm 0.66201 0.66201 0.66201 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Get direct link