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Dy3CoNi

Alexandria ALEX

Alex-ID: agm005854792 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Dy3CoNi
Alex-ID
agm005854792
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
221.45
ų
Cell a
3.8389
Å
Cell b
6.2069
Å
Cell c
9.2939
Å
α angle
90.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3CoNi
Dy
6.00 · 60.0%
Co
2.00 · 20.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.2308
eV/atom
Corrected total energy
-55.7457
eV
Raw total energy
-55.7457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
10.1259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5788_spg59

Decomposition

Dy5Co2 DyCo DyNi

Computed at

2023-07-03 11:07:31.666356

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: agm005854792).

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 agm005854792
data_agm005854792
_cell_length_a     3.83893
_cell_length_b     6.20690
_cell_length_c     9.29386
_cell_angle_alpha  90.05510
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99991
_cell_volume       221.45240
_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 0.25000 0.75708 0.55931 1.00000
  Dy2 Dy 0.25002 0.24757 0.75001 1.00000
  Dy3 Dy 0.25000 0.75730 0.94064 1.00000
  Dy4 Dy 0.75000 0.24293 0.44069 1.00000
  Dy5 Dy 0.75000 0.24270 0.05936 1.00000
  Dy6 Dy 0.74998 0.75243 0.24999 1.00000
  Co1 Co 0.24999 0.05703 0.24977 1.00000
  Co2 Co 0.75001 0.94297 0.75023 1.00000
  Ni1 Ni 0.75002 0.55916 0.74972 1.00000
  Ni2 Ni 0.24998 0.44084 0.25028 1.00000
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