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Dy3(YIr)2

Alexandria ALEX

Alex-ID: agm003309934 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(YIr)2
Alex-ID
agm003309934
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.00
ų
Cell a
3.8620
Å
Cell b
6.3084
Å
Cell c
8.8407
Å
α angle
114.84
°
β angle
90.00
°
γ angle
107.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(YIr)2
Dy
3.00 · 42.9%
Y
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.6274
eV/atom
Corrected total energy
-48.8508
eV
Raw total energy
-48.8508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Y5Ir2 Dy5Ir2

Computed at

2022-02-04 00:26:05.252549

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: agm003309934).

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 agm003309934
data_agm003309934
_cell_length_a     3.86200
_cell_length_b     6.30841
_cell_length_c     8.84072
_cell_angle_alpha  114.84262
_cell_angle_beta   90.00000
_cell_angle_gamma  107.82434
_cell_volume       184.00122
_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 0.00000 0.00000 1.00000
  Dy2 Dy 0.61899 0.23797 0.43135 1.00000
  Dy3 Dy 0.38101 0.76203 0.56865 1.00000
  Y1 Y 0.83362 0.66723 0.19321 1.00000
  Y2 Y 0.16638 0.33277 0.80679 1.00000
  Ir1 Ir 0.82385 0.64770 0.76336 1.00000
  Ir2 Ir 0.17615 0.35230 0.23664 1.00000
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