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Dy3Co2Ni7

Alexandria ALEX

Alex-ID: agm003352257 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Co2Ni7
Alex-ID
agm003352257
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.29
ų
Cell a
4.9575
Å
Cell b
4.9575
Å
Cell c
8.6302
Å
α angle
73.31
°
β angle
73.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Co2Ni7
Dy
3.00 · 25.0%
Co
2.00 · 16.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.3464
eV/atom
Corrected total energy
-72.7030
eV
Raw total energy
-72.7030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8624
Total magnetisation
3.8599
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Dy2Co17 DyNi3 Dy3(Co2Ni)2

Computed at

2022-02-02 20:59:10.089582

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: agm003352257).

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 agm003352257
data_agm003352257
_cell_length_a     4.95750
_cell_length_b     4.95750
_cell_length_c     8.63020
_cell_angle_alpha  73.30851
_cell_angle_beta   73.30851
_cell_angle_gamma  60.00000
_cell_volume       173.29043
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.86150 0.86150 0.41549 1.00000
  Dy3 Dy 0.13850 0.13850 0.58451 1.00000
  Co1 Co 0.66709 0.66709 0.99872 1.00000
  Co2 Co 0.33291 0.33291 0.00128 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.91895 0.41849 0.24407 1.00000
  Ni3 Ni 0.41849 0.91895 0.24407 1.00000
  Ni4 Ni 0.41849 0.41849 0.24407 1.00000
  Ni5 Ni 0.08105 0.58151 0.75593 1.00000
  Ni6 Ni 0.58151 0.58151 0.75593 1.00000
  Ni7 Ni 0.58151 0.08105 0.75593 1.00000
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