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Dy2MgSi2

Alexandria ALEX

Alex-ID: agm044212504 · Space group: Immm (#71)

Basic Information

Formula
Dy2MgSi2
Alex-ID
agm044212504
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
108.74
ų
Cell a
5.6661
Å
Cell b
5.6661
Å
Cell c
5.6661
Å
α angle
135.80
°
β angle
117.83
°
γ angle
79.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2MgSi2
Dy
2.00 · 40.0%
Mg
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.6221
eV/atom
Corrected total energy
-24.7584
eV
Raw total energy
-24.7584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
4.1443
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Dy2MgSi2

Computed at

2025-04-16 16:19:06

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: agm044212504).

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 agm044212504
data_agm044212504
_cell_length_a     5.66609
_cell_length_b     5.66609
_cell_length_c     5.66609
_cell_angle_alpha  135.79861
_cell_angle_beta   117.83371
_cell_angle_gamma  79.40878
_cell_volume       108.73774
_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
  Dy1 Dy 0.20602 0.20602 0.00000 1.00000
  Dy2 Dy 0.79398 0.79398 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.20393 0.50000 0.70393 1.00000
  Si2 Si 0.79607 0.50000 0.29607 1.00000
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