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Sm2Y6Mg

Alexandria ALEX

Alex-ID: agm005679283 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y6Mg
Alex-ID
agm005679283
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
591.03
ų
Cell a
7.1529
Å
Cell b
8.5619
Å
Cell c
14.5674
Å
α angle
138.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y6Mg
Sm
4.00 · 22.2%
Y
12.00 · 66.7%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
0.1442
eV/atom
Corrected total energy
-97.0443
eV
Raw total energy
-97.0443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
26.2623
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_2022_spg12

Decomposition

SmY2 Y2Mg

Computed at

2023-07-08 17:58:57.480885

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: agm005679283).

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 agm005679283
data_agm005679283
_cell_length_a     7.15290
_cell_length_b     8.56192
_cell_length_c     14.56744
_cell_angle_alpha  138.51109
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.02531
_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 0.49994 0.21263 0.23657 1.00000
  Sm2 Sm 0.99994 0.28737 0.26343 1.00000
  Sm3 Sm 0.00006 0.71263 0.73657 1.00000
  Sm4 Sm 0.50006 0.78737 0.76343 1.00000
  Y1 Y 0.99984 0.24883 0.82232 1.00000
  Y2 Y 0.25816 0.25063 0.45871 1.00000
  Y3 Y 0.24190 0.24929 0.04125 1.00000
  Y4 Y 0.74190 0.25071 0.45875 1.00000
  Y5 Y 0.75816 0.24937 0.04129 1.00000
  Y6 Y 0.49984 0.25117 0.67768 1.00000
  Y7 Y 0.00016 0.75117 0.17768 1.00000
  Y8 Y 0.74184 0.74937 0.54129 1.00000
  Y9 Y 0.75810 0.75071 0.95875 1.00000
  Y10 Y 0.25810 0.74929 0.54125 1.00000
  Y11 Y 0.24184 0.75063 0.95871 1.00000
  Y12 Y 0.50016 0.74883 0.32232 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
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