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Dy4InAg3

Alexandria ALEX

Alex-ID: agm014004079 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy4InAg3
Alex-ID
agm014004079
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
198.43
ų
Cell a
8.2499
Å
Cell b
8.2499
Å
Cell c
8.2499
Å
α angle
143.40
°
β angle
143.40
°
γ angle
52.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4InAg3
Dy
4.00 · 50.0%
In
1.00 · 12.5%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.3482
eV/atom
Corrected total energy
-32.5238
eV
Raw total energy
-32.5238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
5.4507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Dy2InAg DyAg

Computed at

2025-02-06 20:20:42

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: agm014004079).

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 agm014004079
data_agm014004079
_cell_length_a     8.24995
_cell_length_b     8.24995
_cell_length_c     8.24995
_cell_angle_alpha  143.39718
_cell_angle_beta   143.39718
_cell_angle_gamma  52.72968
_cell_volume       198.43427
_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 0.37133 0.87133 0.50000 1.00000
  Dy2 Dy 0.62867 0.12867 0.50000 1.00000
  Dy3 Dy 0.12867 0.62867 0.50000 1.00000
  Dy4 Dy 0.87133 0.37133 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.24948 0.24948 0.00000 1.00000
  Ag3 Ag 0.75052 0.75052 0.00000 1.00000
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