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Sm5Y2Mg5

Alexandria ALEX

Alex-ID: agm005653705 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Y2Mg5
Alex-ID
agm005653705
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.90
ų
Cell a
3.6865
Å
Cell b
8.7557
Å
Cell c
11.8864
Å
α angle
70.91
°
β angle
81.08
°
γ angle
77.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Y2Mg5
Sm
5.00 · 41.7%
Y
2.00 · 16.7%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.0381
eV/atom
Corrected total energy
-44.9737
eV
Raw total energy
-44.9737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_88_spg12

Decomposition

Sm2YMg3 SmYMg2 Sm

Computed at

2023-06-19 03:18:16.097023

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: agm005653705).

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 agm005653705
data_agm005653705
_cell_length_a     3.68651
_cell_length_b     8.75568
_cell_length_c     11.88639
_cell_angle_alpha  70.91137
_cell_angle_beta   81.07900
_cell_angle_gamma  77.84712
_cell_volume       352.89866
_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 0.50000 0.50000 1.00000
  Sm2 Sm 0.33167 0.31030 0.02636 1.00000
  Sm3 Sm 0.43957 0.87639 0.24447 1.00000
  Sm4 Sm 0.56043 0.12361 0.75553 1.00000
  Sm5 Sm 0.66833 0.68970 0.97364 1.00000
  Y1 Y 0.88168 0.47740 0.75923 1.00000
  Y2 Y 0.11832 0.52260 0.24077 1.00000
  Mg1 Mg 0.82838 0.84319 0.50006 1.00000
  Mg2 Mg 0.23402 0.81400 0.71797 1.00000
  Mg3 Mg 0.76598 0.18600 0.28203 1.00000
  Mg4 Mg 0.17162 0.15681 0.49994 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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