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Sm3DyMg3

Alexandria ALEX

Alex-ID: agm005993246 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3DyMg3
Alex-ID
agm005993246
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
427.21
ų
Cell a
7.8019
Å
Cell b
7.8019
Å
Cell c
7.0277
Å
α angle
90.01
°
β angle
90.01
°
γ angle
92.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyMg3
Sm
6.00 · 42.9%
Dy
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
0.0742
eV/atom
Corrected total energy
-46.0771
eV
Raw total energy
-46.0771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
11.8397
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C3_607_spg12

Decomposition

Sm5DyMg6 SmDy5 SmMg

Computed at

2023-08-07 20:17:12.114928

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: agm005993246).

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 agm005993246
data_agm005993246
_cell_length_a     7.80188
_cell_length_b     7.80188
_cell_length_c     7.02770
_cell_angle_alpha  90.01205
_cell_angle_beta   90.01205
_cell_angle_gamma  92.92775
_cell_volume       427.21260
_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 0.99998 0.99998 0.75378 1.00000
  Sm2 Sm 0.50013 0.99990 0.25353 1.00000
  Sm3 Sm 0.99990 0.50013 0.25353 1.00000
  Sm4 Sm 0.49987 0.00010 0.74647 1.00000
  Sm5 Sm 0.00010 0.49987 0.74647 1.00000
  Sm6 Sm 0.00002 0.00002 0.24622 1.00000
  Dy1 Dy 0.31250 0.31250 0.00030 1.00000
  Dy2 Dy 0.68750 0.68750 0.99970 1.00000
  Mg1 Mg 0.27630 0.27630 0.50004 1.00000
  Mg2 Mg 0.32475 0.67525 0.50000 1.00000
  Mg3 Mg 0.67525 0.32475 0.50000 1.00000
  Mg4 Mg 0.25599 0.74401 0.00000 1.00000
  Mg5 Mg 0.74401 0.25599 1.00000 1.00000
  Mg6 Mg 0.72370 0.72370 0.49996 1.00000
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