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Dy4CoIr

Alexandria ALEX

Alex-ID: agm005808787 · Space group: C2/c (#15)

Basic Information

Formula
Dy4CoIr
Alex-ID
agm005808787
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
291.92
ų
Cell a
6.1877
Å
Cell b
7.3275
Å
Cell c
7.8666
Å
α angle
113.68
°
β angle
108.51
°
γ angle
99.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4CoIr
Dy
8.00 · 66.7%
Co
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.4257
eV/atom
Corrected total energy
-73.9077
eV
Raw total energy
-73.9077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
12.6212
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Dy7Ir3 Dy5Co2Ir Dy5Co2

Computed at

2023-07-28 01:23:09.817543

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: agm005808787).

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 agm005808787
data_agm005808787
_cell_length_a     6.18768
_cell_length_b     7.32752
_cell_length_c     7.86664
_cell_angle_alpha  113.68120
_cell_angle_beta   108.50537
_cell_angle_gamma  99.37825
_cell_volume       291.91757
_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 0.01073 0.23630 0.87953 1.00000
  Dy2 Dy 0.79025 0.68944 0.63983 1.00000
  Dy3 Dy 0.36881 0.64324 0.87953 1.00000
  Dy4 Dy 0.34957 0.95038 0.63983 1.00000
  Dy5 Dy 0.65043 0.04962 0.36017 1.00000
  Dy6 Dy 0.63119 0.35676 0.12047 1.00000
  Dy7 Dy 0.20975 0.31056 0.36017 1.00000
  Dy8 Dy 0.98927 0.76370 0.12047 1.00000
  Co1 Co 0.25210 0.00210 0.00421 1.00000
  Co2 Co 0.74790 0.99790 0.99579 1.00000
  Ir1 Ir 0.38669 0.63669 0.27338 1.00000
  Ir2 Ir 0.61331 0.36331 0.72662 1.00000
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