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Dy3MgSi6

Alexandria ALEX

Alex-ID: agm006028643 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Dy3MgSi6
Alex-ID
agm006028643
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
392.66
ų
Cell a
7.4103
Å
Cell b
7.4103
Å
Cell c
7.4103
Å
α angle
98.32
°
β angle
98.32
°
γ angle
98.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3MgSi6
Dy
6.00 · 30.0%
Mg
2.00 · 10.0%
Si
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.5181
eV/atom
Corrected total energy
-106.2506
eV
Raw total energy
-106.2506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_320_spg167

Decomposition

Dy10Si17 Mg2Si Si

Computed at

2023-09-17 15:48:02

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: agm006028643).

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 agm006028643
data_agm006028643
_cell_length_a     7.41025
_cell_length_b     7.41025
_cell_length_c     7.41025
_cell_angle_alpha  98.31566
_cell_angle_beta   98.31566
_cell_angle_gamma  98.31566
_cell_volume       392.66304
_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 0.18839 0.75000 0.31161 1.00000
  Dy2 Dy 0.31161 0.18839 0.75000 1.00000
  Dy3 Dy 0.25000 0.68839 0.81161 1.00000
  Dy4 Dy 0.75000 0.31161 0.18839 1.00000
  Dy5 Dy 0.68839 0.81161 0.25000 1.00000
  Dy6 Dy 0.81161 0.25000 0.68839 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.90921 0.61853 0.98154 1.00000
  Si2 Si 0.01846 0.09079 0.38147 1.00000
  Si3 Si 0.11853 0.40921 0.48156 1.00000
  Si4 Si 0.38147 0.01846 0.09079 1.00000
  Si5 Si 0.40921 0.48156 0.11853 1.00000
  Si6 Si 0.51844 0.88147 0.59079 1.00000
  Si7 Si 0.48156 0.11853 0.40921 1.00000
  Si8 Si 0.59079 0.51844 0.88147 1.00000
  Si9 Si 0.61853 0.98154 0.90921 1.00000
  Si10 Si 0.88147 0.59079 0.51844 1.00000
  Si11 Si 0.98154 0.90921 0.61853 1.00000
  Si12 Si 0.09079 0.38147 0.01846 1.00000
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