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HEAS Data Platform · Materials Science Database

Dy8NiTe6

Alexandria ALEX

Alex-ID: agm072932750 · Space group: R-3 (#148)

Basic Information

Formula
Dy8NiTe6
Alex-ID
agm072932750
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
430.56
ų
Cell a
8.0191
Å
Cell b
8.0191
Å
Cell c
8.0191
Å
α angle
68.57
°
β angle
68.57
°
γ angle
68.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8NiTe6
Dy
8.00 · 53.3%
Ni
1.00 · 6.7%
Te
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-1.0278
eV/atom
Corrected total energy
-76.8814
eV
Raw total energy
-76.8814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Dy3Te2 Dy6NiTe5 Dy

Computed at

2024-10-06 22:35:28.439059

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: agm072932750).

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 agm072932750
data_agm072932750
_cell_length_a     8.01913
_cell_length_b     8.01913
_cell_length_c     8.01913
_cell_angle_alpha  68.57219
_cell_angle_beta   68.57219
_cell_angle_gamma  68.57219
_cell_volume       430.56287
_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 0.33446 0.33446 0.33446 1.00000
  Dy2 Dy 0.66554 0.66554 0.66554 1.00000
  Dy3 Dy 0.83188 0.08080 0.32296 1.00000
  Dy4 Dy 0.32296 0.83188 0.08080 1.00000
  Dy5 Dy 0.08080 0.32296 0.83188 1.00000
  Dy6 Dy 0.16812 0.91920 0.67704 1.00000
  Dy7 Dy 0.67704 0.16812 0.91920 1.00000
  Dy8 Dy 0.91920 0.67704 0.16812 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.07740 0.68908 0.48543 1.00000
  Te2 Te 0.48543 0.07740 0.68908 1.00000
  Te3 Te 0.68908 0.48543 0.07740 1.00000
  Te4 Te 0.92260 0.31092 0.51457 1.00000
  Te5 Te 0.51457 0.92260 0.31092 1.00000
  Te6 Te 0.31092 0.51457 0.92260 1.00000
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