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Dy7(IrRh)2

Alexandria ALEX

Alex-ID: agm003324740 · Space group: Cmmm (#65)

Basic Information

Formula
Dy7(IrRh)2
Alex-ID
agm003324740
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
292.64
ų
Cell a
6.6165
Å
Cell b
6.8193
Å
Cell c
6.6165
Å
α angle
90.05
°
β angle
101.40
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7(IrRh)2
Dy
7.00 · 63.6%
Ir
2.00 · 18.2%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2343
eV/atom
Formation energy
-0.5275
eV/atom
Corrected total energy
-70.4539
eV
Raw total energy
-70.4539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

Dy7Ir3 Dy5Rh3 Dy5Ir3

Computed at

2022-01-26 11:06:08.524101

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: agm003324740).

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 agm003324740
data_agm003324740
_cell_length_a     6.61650
_cell_length_b     6.81928
_cell_length_c     6.61650
_cell_angle_alpha  90.05253
_cell_angle_beta   101.40160
_cell_angle_gamma  89.94747
_cell_volume       292.64350
_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 0.99974 0.26180 0.50009 1.00000
  Dy2 Dy 0.50009 0.73820 0.99974 1.00000
  Dy3 Dy 0.00026 0.73820 0.49991 1.00000
  Dy4 Dy 0.49991 0.26180 0.00026 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Dy6 Dy 0.50022 0.74161 0.49978 1.00000
  Dy7 Dy 0.49978 0.25839 0.50022 1.00000
  Ir1 Ir 0.72220 0.99995 0.27780 1.00000
  Ir2 Ir 0.27780 0.00005 0.72220 1.00000
  Rh1 Rh 0.77812 0.50000 0.77812 1.00000
  Rh2 Rh 0.22188 0.50000 0.22188 1.00000
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