Navigation

HEAS Data Platform · Materials Science Database

Dy5Te4Ir

Alexandria ALEX

Alex-ID: agm003660167 · Space group: I4/m (#87)

Basic Information

Formula
Dy5Te4Ir
Alex-ID
agm003660167
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
289.60
ų
Cell a
6.1243
Å
Cell b
7.5276
Å
Cell c
7.5276
Å
α angle
80.47
°
β angle
66.00
°
γ angle
66.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Te4Ir
Dy
5.00 · 50.0%
Te
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-1.2207
eV/atom
Corrected total energy
-56.6537
eV
Raw total energy
-56.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.3883
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Dy6Te5Ir Dy4Ir3 DyIr2

Computed at

2022-04-08 05:06:03.807368

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: agm003660167).

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 agm003660167
data_agm003660167
_cell_length_a     6.12429
_cell_length_b     7.52758
_cell_length_c     7.52758
_cell_angle_alpha  80.47497
_cell_angle_beta   65.99662
_cell_angle_gamma  65.99662
_cell_volume       289.60360
_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 0.90807 0.35292 0.83308 1.00000
  Dy2 Dy 0.26099 0.83308 0.64708 1.00000
  Dy3 Dy 0.74115 0.16692 0.35292 1.00000
  Dy4 Dy 0.09407 0.64708 0.16692 1.00000
  Dy5 Dy 0.50080 0.00000 0.00000 1.00000
  Te1 Te 0.41233 0.39882 0.77865 1.00000
  Te2 Te 0.81115 0.77865 0.60118 1.00000
  Te3 Te 0.19098 0.22135 0.39882 1.00000
  Te4 Te 0.58980 0.60118 0.22135 1.00000
  Ir1 Ir 0.00095 0.00000 0.00000 1.00000
Get direct link