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Dy2In3Ag

Alexandria ALEX

Alex-ID: agm005636746 · Space group: Fmmm (#69)

Basic Information

Formula
Dy2In3Ag
Alex-ID
agm005636746
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
294.87
ų
Cell a
6.0472
Å
Cell b
6.0472
Å
Cell c
9.2013
Å
α angle
103.03
°
β angle
103.03
°
γ angle
108.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2In3Ag
Dy
4.00 · 33.3%
In
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.3925
eV/atom
Corrected total energy
-45.4452
eV
Raw total energy
-45.4452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
8.2458
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

Dy3In5 DyInAg DyIn3

Computed at

2023-08-07 02:39:39.332673

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: agm005636746).

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 agm005636746
data_agm005636746
_cell_length_a     6.04724
_cell_length_b     6.04724
_cell_length_c     9.20126
_cell_angle_alpha  103.03479
_cell_angle_beta   103.03478
_cell_angle_gamma  108.27907
_cell_volume       294.87381
_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 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.74737 0.74737 1.00000 1.00000
  Dy3 Dy 0.75000 0.25000 0.50000 1.00000
  Dy4 Dy 0.25263 0.25263 0.00000 1.00000
  In1 In 0.34069 0.82991 0.17059 1.00000
  In2 In 0.17009 0.65931 0.82941 1.00000
  In3 In 0.65931 0.17009 0.82941 1.00000
  In4 In 0.82991 0.34069 0.17059 1.00000
  In5 In 0.16904 0.16904 0.33808 1.00000
  In6 In 0.83096 0.83096 0.66192 1.00000
  Ag1 Ag 0.66782 0.66782 0.33564 1.00000
  Ag2 Ag 0.33218 0.33218 0.66436 1.00000
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