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Dy(CoNi2)2

Alexandria ALEX

Alex-ID: agm005943879 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy(CoNi2)2
Alex-ID
agm005943879
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.84
ų
Cell a
4.7391
Å
Cell b
4.9812
Å
Cell c
4.9813
Å
α angle
76.84
°
β angle
61.51
°
γ angle
61.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(CoNi2)2
Ni
4.00 · 57.1%
Co
2.00 · 28.6%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-43.1345
eV
Raw total energy
-43.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.6750
Total magnetisation
4.4901
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

DyNi5 Dy2Ni7 Co

Computed at

2023-09-11 16:28:00

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: agm005943879).

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 agm005943879
data_agm005943879
_cell_length_a     4.73912
_cell_length_b     4.98117
_cell_length_c     4.98125
_cell_angle_alpha  76.83933
_cell_angle_beta   61.51162
_cell_angle_gamma  61.51110
_cell_volume       90.83606
_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
  Ni1 Ni 0.69468 0.61078 0.99999 1.00000
  Ni2 Ni 0.30532 0.38922 0.00001 1.00000
  Ni3 Ni 0.69471 0.99998 0.61075 1.00000
  Ni4 Ni 0.30530 0.00002 0.38925 1.00000
  Co1 Co 0.75002 0.50005 0.50005 1.00000
  Co2 Co 0.24998 0.49995 0.49995 1.00000
  Dy1 Dy 1.00000 0.00000 1.00000 1.00000
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