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Dy6Ni2Te

Alexandria ALEX

Alex-ID: agm005802365 · Space group: Immm (#71)

Basic Information

Formula
Dy6Ni2Te
Alex-ID
agm005802365
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
465.17
ų
Cell a
8.4712
Å
Cell b
8.4712
Å
Cell c
8.4712
Å
α angle
105.40
°
β angle
108.97
°
γ angle
114.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ni2Te
Dy
12.00 · 66.7%
Ni
4.00 · 22.2%
Te
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.4353
eV/atom
Corrected total energy
-92.4987
eV
Raw total energy
-92.4987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
16.3171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Dy3Ni Dy7(NiTe)2 DyNi

Computed at

2023-07-08 22:06:48.053835

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: agm005802365).

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 agm005802365
data_agm005802365
_cell_length_a     8.47119
_cell_length_b     8.47119
_cell_length_c     8.47119
_cell_angle_alpha  105.39680
_cell_angle_beta   108.96621
_cell_angle_gamma  114.17262
_cell_volume       465.16527
_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 0.52254 0.70222 0.82032 1.00000
  Dy2 Dy 0.47746 0.29778 0.17968 1.00000
  Dy3 Dy 0.11810 0.29778 0.82032 1.00000
  Dy4 Dy 0.88190 0.70222 0.17968 1.00000
  Dy5 Dy 0.79293 0.77572 0.56865 1.00000
  Dy6 Dy 0.20707 0.22428 0.43135 1.00000
  Dy7 Dy 0.20707 0.77572 0.98279 1.00000
  Dy8 Dy 0.79293 0.22428 0.01721 1.00000
  Dy9 Dy 0.68793 0.36224 0.67431 1.00000
  Dy10 Dy 0.31207 0.63776 0.32569 1.00000
  Dy11 Dy 0.31207 0.98638 0.67431 1.00000
  Dy12 Dy 0.68793 0.01362 0.32569 1.00000
  Ni1 Ni 0.50000 0.37540 0.87540 1.00000
  Ni2 Ni 0.50000 0.62460 0.12460 1.00000
  Ni3 Ni 0.63989 1.00000 0.63989 1.00000
  Ni4 Ni 0.36011 0.00000 0.36011 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
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