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Dy3Co2Ir

Alexandria ALEX

Alex-ID: agm015153136 · Space group: P-1 (#2)

Basic Information

Formula
Dy3Co2Ir
Alex-ID
agm015153136
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.56
ų
Cell a
5.6656
Å
Cell b
6.8235
Å
Cell c
6.8720
Å
α angle
98.43
°
β angle
102.05
°
γ angle
101.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Co2Ir
Dy
6.00 · 50.0%
Co
4.00 · 33.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.4005
eV/atom
Corrected total energy
-78.6450
eV
Raw total energy
-78.6450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.6249
Total magnetisation
1.3766
μB

Additional Information

Prototype ID

AB2C3_4658_spg1

Decomposition

Dy2Co3 Dy5Ir3

Computed at

2025-04-13 14:38:30

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: agm015153136).

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 agm015153136
data_agm015153136
_cell_length_a     5.66557
_cell_length_b     6.82349
_cell_length_c     6.87201
_cell_angle_alpha  98.43365
_cell_angle_beta   102.04810
_cell_angle_gamma  101.57140
_cell_volume       249.55586
_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 0.09009 0.56199 0.77254 1.00000
  Dy2 Dy 0.90991 0.43801 0.22746 1.00000
  Dy3 Dy 0.58526 0.77232 0.56095 1.00000
  Dy4 Dy 0.25162 0.10835 0.89706 1.00000
  Dy5 Dy 0.74838 0.89165 0.10294 1.00000
  Dy6 Dy 0.41474 0.22768 0.43905 1.00000
  Co1 Co 0.08060 0.86464 0.47104 1.00000
  Co2 Co 0.23477 0.81886 0.19457 1.00000
  Co3 Co 0.76523 0.18114 0.80543 1.00000
  Co4 Co 0.91940 0.13536 0.52896 1.00000
  Ir1 Ir 0.59758 0.48512 0.83717 1.00000
  Ir2 Ir 0.40242 0.51488 0.16283 1.00000
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