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Dy4IrRh2

Alexandria ALEX

Alex-ID: agm005993079 · Space group: R-3m (#166)

Basic Information

Formula
Dy4IrRh2
Alex-ID
agm005993079
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.89
ų
Cell a
4.8113
Å
Cell b
4.8113
Å
Cell c
8.3983
Å
α angle
73.35
°
β angle
73.35
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4IrRh2
Dy
4.00 · 57.1%
Ir
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.7751
eV/atom
Corrected total energy
-47.4042
eV
Raw total energy
-47.4042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Dy5Rh3 Dy5Ir3 DyRh

Computed at

2023-10-14 17:06:33

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: agm005993079).

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 agm005993079
data_agm005993079
_cell_length_a     4.81134
_cell_length_b     4.81134
_cell_length_c     8.39831
_cell_angle_alpha  73.35463
_cell_angle_beta   73.35463
_cell_angle_gamma  59.99998
_cell_volume       158.88953
_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 0.87536 0.87536 0.37393 1.00000
  Dy2 Dy 0.12464 0.12464 0.62607 1.00000
  Dy3 Dy 0.62459 0.62459 0.12623 1.00000
  Dy4 Dy 0.37541 0.37541 0.87377 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.74984 0.74984 0.75048 1.00000
  Rh2 Rh 0.25016 0.25016 0.24952 1.00000
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