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Dy3YAg4

Alexandria ALEX

Alex-ID: agm017715751 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy3YAg4
Alex-ID
agm017715751
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.91
ų
Cell a
8.1026
Å
Cell b
8.1026
Å
Cell c
8.1026
Å
α angle
142.83
°
β angle
142.83
°
γ angle
53.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YAg4
Dy
3.00 · 37.5%
Y
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.3227
eV/atom
Corrected total energy
-34.2610
eV
Raw total energy
-34.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

DyY4Ag5 Dy4YAg5

Computed at

2024-11-09 07:58:50.296181

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: agm017715751).

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 agm017715751
data_agm017715751
_cell_length_a     8.10261
_cell_length_b     8.10261
_cell_length_c     8.10261
_cell_angle_alpha  142.83364
_cell_angle_beta   142.83364
_cell_angle_gamma  53.57504
_cell_volume       192.90543
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.25061 0.25061 0.00000 1.00000
  Dy3 Dy 0.74939 0.74939 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.87443 0.37443 0.50000 1.00000
  Ag2 Ag 0.12557 0.62557 0.50000 1.00000
  Ag3 Ag 0.62557 0.12557 0.50000 1.00000
  Ag4 Ag 0.37443 0.87443 0.50000 1.00000
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