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Dy2YAg3

Alexandria ALEX

Alex-ID: agm017647394 · Space group: Imma (#74)

Basic Information

Formula
Dy2YAg3
Alex-ID
agm017647394
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
289.49
ų
Cell a
8.9247
Å
Cell b
8.9247
Å
Cell c
8.9247
Å
α angle
146.50
°
β angle
131.87
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YAg3
Dy
4.00 · 33.3%
Y
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.3232
eV/atom
Corrected total energy
-52.3274
eV
Raw total energy
-52.3274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.2907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4613_spg9

Decomposition

DyY4Ag5 Dy4YAg5

Computed at

2024-11-26 13:44:57.484898

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: agm017647394).

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 agm017647394
data_agm017647394
_cell_length_a     8.92467
_cell_length_b     8.92467
_cell_length_c     8.92467
_cell_angle_alpha  146.50291
_cell_angle_beta   131.86940
_cell_angle_gamma  59.91072
_cell_volume       289.49228
_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 0.91658 0.16658 0.75000 1.00000
  Dy2 Dy 0.25034 0.50034 0.75000 1.00000
  Dy3 Dy 0.08342 0.83342 0.25000 1.00000
  Dy4 Dy 0.74966 0.49966 0.25000 1.00000
  Y1 Y 0.58307 0.83307 0.75000 1.00000
  Y2 Y 0.41693 0.16693 0.25000 1.00000
  Ag1 Ag 0.66905 0.66613 0.00293 1.00000
  Ag2 Ag 0.83680 0.33387 0.50293 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.33095 0.33387 0.99707 1.00000
  Ag5 Ag 0.50000 0.00000 0.50000 1.00000
  Ag6 Ag 0.16320 0.66613 0.49707 1.00000
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