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Dy3In3Ag2Ir

Alexandria ALEX

Alex-ID: agm033874815 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Dy3In3Ag2Ir
Alex-ID
agm033874815
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
205.79
ų
Cell a
7.7740
Å
Cell b
7.7740
Å
Cell c
3.9319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3In3Ag2Ir
Dy
3.00 · 33.3%
In
3.00 · 33.3%
Ag
2.00 · 22.2%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.4832
eV/atom
Corrected total energy
-41.0324
eV
Raw total energy
-41.0324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Dy5(In2Ir)2 DyInAg2 DyInIr DyIn3

Computed at

2025-02-06 20:18:52

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: agm033874815).

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 agm033874815
data_agm033874815
_cell_length_a     7.77403
_cell_length_b     7.77403
_cell_length_c     3.93187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.78913
_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 0.60951 0.60951 0.00000 1.00000
  Dy2 Dy 0.39049 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.39049 0.00000 1.00000
  In1 In 0.00000 0.74146 0.50000 1.00000
  In2 In 0.74146 0.00000 0.50000 1.00000
  In3 In 0.25854 0.25854 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.50000 1.00000
  Ag2 Ag 0.66667 0.33333 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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