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HEAS Data Platform · Materials Science Database

Dy5NiTe5

Alexandria ALEX

Alex-ID: agm003673494 · Space group: C2/m (#12)

Basic Information

Formula
Dy5NiTe5
Alex-ID
agm003673494
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.69
ų
Cell a
6.1263
Å
Cell b
7.5041
Å
Cell c
8.4885
Å
α angle
107.79
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5NiTe5
Dy
5.00 · 45.5%
Ni
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-1.1280
eV/atom
Corrected total energy
-56.9188
eV
Raw total energy
-56.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.5214
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Dy5Te6 Dy15Ni32 Dy6NiTe5

Computed at

2022-04-09 15:24:46.354481

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: agm003673494).

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 agm003673494
data_agm003673494
_cell_length_a     6.12629
_cell_length_b     7.50414
_cell_length_c     8.48847
_cell_angle_alpha  107.79455
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09142
_cell_volume       335.69045
_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 0.84488 0.68975 0.15449 1.00000
  Dy2 Dy 0.85611 0.71222 0.70501 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.14389 0.28778 0.29499 1.00000
  Dy5 Dy 0.15512 0.31025 0.84551 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.68076 0.36151 0.33879 1.00000
  Te2 Te 0.66422 0.32843 0.82027 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33578 0.67157 0.17973 1.00000
  Te5 Te 0.31924 0.63849 0.66121 1.00000
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