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SmYMg5

Alexandria ALEX

Alex-ID: agm005759716 · Space group: C2/m (#12)

Basic Information

Formula
SmYMg5
Alex-ID
agm005759716
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.62
ų
Cell a
5.7987
Å
Cell b
5.7987
Å
Cell c
6.6587
Å
α angle
100.68
°
β angle
100.68
°
γ angle
113.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYMg5
Sm
1.00 · 14.3%
Y
1.00 · 14.3%
Mg
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
0.0928
eV/atom
Corrected total energy
-18.5100
eV
Raw total energy
-18.5100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0711
eV
DOS at Fermi level
4.9849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_743_spg12

Decomposition

YMg3 SmMg3 YMg

Computed at

2023-07-17 13:32:12.468910

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: agm005759716).

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 agm005759716
data_agm005759716
_cell_length_a     5.79873
_cell_length_b     5.79872
_cell_length_c     6.65866
_cell_angle_alpha  100.68278
_cell_angle_beta   100.68277
_cell_angle_gamma  113.28397
_cell_volume       193.62458
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.49163 0.91480 0.22559 1.00000
  Mg2 Mg 0.91481 0.49163 0.22559 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.08519 0.50837 0.77441 1.00000
  Mg5 Mg 0.50837 0.08520 0.77441 1.00000
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