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SrDySi

Alexandria ALEX

Alex-ID: agm002242567 · Space group: Pnma (#62)

Basic Information

Formula
SrDySi
Alex-ID
agm002242567
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
348.89
ų
Cell a
4.8393
Å
Cell b
8.3124
Å
Cell c
8.6731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDySi
Sr
4.00 · 33.3%
Si
4.00 · 33.3%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-0.3916
eV/atom
Corrected total energy
-51.5648
eV
Raw total energy
-51.5648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
11.9231
Total magnetisation
3.0812
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

DySi Sr

Computed at

2018-07-23 16:11:05

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: agm002242567).

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 agm002242567
data_agm002242567
_cell_length_a     4.83931
_cell_length_b     8.31238
_cell_length_c     8.67311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.88602
_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 0.25000 0.52077 0.83205 1.00000
  Sr2 Sr 0.25000 0.02077 0.66795 1.00000
  Sr3 Sr 0.75000 0.97923 0.33205 1.00000
  Sr4 Sr 0.75000 0.47923 0.16795 1.00000
  Si1 Si 0.25000 0.78917 0.10853 1.00000
  Si2 Si 0.25000 0.28917 0.39147 1.00000
  Si3 Si 0.75000 0.21083 0.89147 1.00000
  Si4 Si 0.75000 0.71083 0.60853 1.00000
  Dy1 Dy 0.75000 0.35849 0.57607 1.00000
  Dy2 Dy 0.25000 0.14151 0.07607 1.00000
  Dy3 Dy 0.75000 0.85849 0.92393 1.00000
  Dy4 Dy 0.25000 0.64151 0.42393 1.00000
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