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Sr2DyIn3

Alexandria ALEX

Alex-ID: agm040565084 · Space group: R-3m (#166)

Basic Information

Formula
Sr2DyIn3
Alex-ID
agm040565084
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.04
ų
Cell a
6.3491
Å
Cell b
6.3491
Å
Cell c
6.3491
Å
α angle
63.00
°
β angle
63.00
°
γ angle
63.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2DyIn3
Sr
2.00 · 33.3%
Dy
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.3388
eV/atom
Corrected total energy
-18.3244
eV
Raw total energy
-18.3244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.1838
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

DyIn SrIn

Computed at

2025-04-14 08:29:20

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: agm040565084).

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 agm040565084
data_agm040565084
_cell_length_a     6.34908
_cell_length_b     6.34908
_cell_length_c     6.34908
_cell_angle_alpha  63.00221
_cell_angle_beta   63.00221
_cell_angle_gamma  63.00221
_cell_volume       193.03674
_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 0.37393 0.37393 0.37393 1.00000
  Sr2 Sr 0.62607 0.62607 0.62607 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
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