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Dy4Ag2Ir

Alexandria ALEX

Alex-ID: agm006010030 · Space group: R-3m (#166)

Basic Information

Formula
Dy4Ag2Ir
Alex-ID
agm006010030
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
178.08
ų
Cell a
5.0227
Å
Cell b
5.0227
Å
Cell c
8.6515
Å
α angle
73.13
°
β angle
73.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ag2Ir
Ir
1.00 · 14.3%
Ag
2.00 · 28.6%
Dy
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-0.3566
eV/atom
Corrected total energy
-35.4749
eV
Raw total energy
-35.4749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

Dy5AgIr2 DyAg

Computed at

2023-08-27 13:10:13

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: agm006010030).

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 agm006010030
data_agm006010030
_cell_length_a     5.02266
_cell_length_b     5.02266
_cell_length_c     8.65148
_cell_angle_alpha  73.12543
_cell_angle_beta   73.12542
_cell_angle_gamma  60.00000
_cell_volume       178.07767
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75405 0.75405 0.73784 1.00000
  Ag2 Ag 0.24595 0.24595 0.26216 1.00000
  Dy1 Dy 0.87979 0.87979 0.36064 1.00000
  Dy2 Dy 0.12021 0.12021 0.63936 1.00000
  Dy3 Dy 0.62867 0.62867 0.11398 1.00000
  Dy4 Dy 0.37133 0.37133 0.88602 1.00000
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