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Sm2Dy4Mg

Alexandria ALEX

Alex-ID: agm011663222 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Dy4Mg
Alex-ID
agm011663222
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.27
ų
Cell a
3.5735
Å
Cell b
3.5735
Å
Cell c
17.2004
Å
α angle
84.04
°
β angle
95.96
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy4Mg
Sm
2.00 · 28.6%
Dy
4.00 · 57.1%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.0084
eV/atom
Corrected total energy
-29.5153
eV
Raw total energy
-29.5153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
9.1267
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_2510_spg71

Decomposition

Sm3Dy5 SmDy5 SmMg

Computed at

2025-05-06 00:57:16

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: agm011663222).

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 agm011663222
data_agm011663222
_cell_length_a     3.57354
_cell_length_b     3.57354
_cell_length_c     17.20043
_cell_angle_alpha  84.03768
_cell_angle_beta   95.96232
_cell_angle_gamma  89.96727
_cell_volume       217.26839
_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 0.93315 0.06685 0.86704 1.00000
  Sm2 Sm 0.06685 0.93315 0.13296 1.00000
  Dy1 Dy 0.78602 0.21398 0.57258 1.00000
  Dy2 Dy 0.21398 0.78602 0.42742 1.00000
  Dy3 Dy 0.64042 0.35958 0.27997 1.00000
  Dy4 Dy 0.35958 0.64042 0.72003 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
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