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SrDy3Si2

Alexandria ALEX

Alex-ID: agm072015915 · Space group: P6/mmm (#191)

Basic Information

Formula
SrDy3Si2
Alex-ID
agm072015915
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
181.58
ų
Cell a
7.1393
Å
Cell b
7.1393
Å
Cell c
4.1135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDy3Si2
Sr
1.00 · 16.7%
Dy
3.00 · 50.0%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1710
eV/atom
Formation energy
-0.4230
eV/atom
Corrected total energy
-28.8848
eV
Raw total energy
-28.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1515
Total magnetisation
0.7286
μB

Additional Information

Prototype ID

AB2C3_5292_spg12

Decomposition

Dy5Si3 DySi Sr

Computed at

2025-04-13 19:51:00

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: agm072015915).

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 agm072015915
data_agm072015915
_cell_length_a     7.13931
_cell_length_b     7.13931
_cell_length_c     4.11353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.57612
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66667 0.33333 0.00000 1.00000
  Si2 Si 0.33333 0.66667 0.00000 1.00000
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