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Dy4CoNi

Alexandria ALEX

Alex-ID: agm003745596 · Space group: I4_1md (#109)

Basic Information

Formula
Dy4CoNi
Alex-ID
agm003745596
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
323.58
ų
Cell a
7.5230
Å
Cell b
7.5230
Å
Cell c
7.5230
Å
α angle
105.89
°
β angle
105.89
°
γ angle
116.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4CoNi
Dy
8.00 · 66.7%
Co
2.00 · 16.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.1394
eV/atom
Corrected total energy
-64.3174
eV
Raw total energy
-64.3174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5025
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

Dy3Co DyNi

Computed at

2022-04-18 09:47:17.932495

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: agm003745596).

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 agm003745596
data_agm003745596
_cell_length_a     7.52305
_cell_length_b     7.52305
_cell_length_c     7.52305
_cell_angle_alpha  105.89042
_cell_angle_beta   105.89042
_cell_angle_gamma  116.89797
_cell_volume       323.58170
_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 0.25502 0.95471 0.69969 1.00000
  Dy2 Dy 0.74505 0.44776 0.70271 1.00000
  Dy3 Dy 0.70471 0.50502 0.19970 1.00000
  Dy4 Dy 0.19776 0.99505 0.20271 1.00000
  Dy5 Dy 0.30532 0.50502 0.80031 1.00000
  Dy6 Dy 0.79234 0.99505 0.79729 1.00000
  Dy7 Dy 0.74505 0.04234 0.29729 1.00000
  Dy8 Dy 0.25502 0.55532 0.30030 1.00000
  Co1 Co 0.75036 0.75036 0.00000 1.00000
  Co2 Co 0.50036 0.00036 0.50000 1.00000
  Ni1 Ni 0.24948 0.24948 0.00000 1.00000
  Ni2 Ni 0.99948 0.49948 0.50000 1.00000
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