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SmDy6Mg

Alexandria ALEX

Alex-ID: agm005774042 · Space group: C2/m (#12)

Basic Information

Formula
SmDy6Mg
Alex-ID
agm005774042
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.03
ų
Cell a
5.0020
Å
Cell b
6.0923
Å
Cell c
9.2732
Å
α angle
77.01
°
β angle
74.35
°
γ angle
65.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy6Mg
Sm
1.00 · 12.5%
Dy
6.00 · 75.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-33.7076
eV
Raw total energy
-33.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2138
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

Sm2DyMg3 Dy2Mg SmDy5

Computed at

2023-07-24 23:25:11.985029

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: agm005774042).

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 agm005774042
data_agm005774042
_cell_length_a     5.00203
_cell_length_b     6.09229
_cell_length_c     9.27322
_cell_angle_alpha  77.00926
_cell_angle_beta   74.35307
_cell_angle_gamma  65.76284
_cell_volume       246.02941
_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 0.50000 0.50000 1.00000
  Dy1 Dy 0.24961 0.87243 0.62838 1.00000
  Dy2 Dy 0.50231 0.24420 0.75120 1.00000
  Dy3 Dy 0.24534 0.38638 0.12294 1.00000
  Dy4 Dy 0.49769 0.75580 0.24880 1.00000
  Dy5 Dy 0.75039 0.12757 0.37162 1.00000
  Dy6 Dy 0.75466 0.61362 0.87706 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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