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Dy12Ni6Sb

Alexandria ALEX

Alex-ID: agm006129692 · Space group: Im-3 (#204)

Basic Information

Formula
Dy12Ni6Sb
Alex-ID
agm006129692
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
458.63
ų
Cell a
8.4145
Å
Cell b
8.4145
Å
Cell c
8.4145
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Ni6Sb
Dy
12.00 · 63.2%
Ni
6.00 · 31.6%
Sb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.4214
eV/atom
Corrected total energy
-102.0775
eV
Raw total energy
-102.0775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Dy3Ni Dy5Sb3 DyNi

Computed at

2023-08-26 02:19:46.769435

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: agm006129692).

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 agm006129692
data_agm006129692
_cell_length_a     8.41451
_cell_length_b     8.41451
_cell_length_c     8.41451
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       458.63197
_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 0.30549 0.11761 0.81212 1.00000
  Dy2 Dy 0.30549 0.49337 0.18788 1.00000
  Dy3 Dy 0.69451 0.50663 0.81212 1.00000
  Dy4 Dy 0.69451 0.88239 0.18788 1.00000
  Dy5 Dy 0.11761 0.81212 0.30549 1.00000
  Dy6 Dy 0.49337 0.18788 0.30549 1.00000
  Dy7 Dy 0.50663 0.81212 0.69451 1.00000
  Dy8 Dy 0.88239 0.18788 0.69451 1.00000
  Dy9 Dy 0.81212 0.30549 0.11761 1.00000
  Dy10 Dy 0.18788 0.30549 0.49337 1.00000
  Dy11 Dy 0.81212 0.69451 0.50663 1.00000
  Dy12 Dy 0.18788 0.69451 0.88239 1.00000
  Ni1 Ni 0.37625 0.50000 0.87625 1.00000
  Ni2 Ni 0.62375 0.50000 0.12375 1.00000
  Ni3 Ni 0.50000 0.87625 0.37625 1.00000
  Ni4 Ni 0.50000 0.12375 0.62375 1.00000
  Ni5 Ni 0.87625 0.37625 0.50000 1.00000
  Ni6 Ni 0.12375 0.62375 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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