Navigation

HEAS Data Platform · Materials Science Database

Dy3Ho3TmTe8

Alexandria ALEX

Alex-ID: agm062816705 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Ho3TmTe8
Alex-ID
agm062816705
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
458.10
ų
Cell a
8.6527
Å
Cell b
8.6527
Å
Cell c
8.6527
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho3TmTe8
Dy
3.00 · 20.0%
Ho
3.00 · 20.0%
Tm
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.3395
eV/atom
Corrected total energy
-77.2446
eV
Raw total energy
-77.2446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_325_spg5

Decomposition

Dy2(HoTe2)3 Dy2(TmTe2)3 Ho5Te6 DyTe

Computed at

2025-04-01 22:18:02

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: agm062816705).

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 agm062816705
data_agm062816705
_cell_length_a     8.65265
_cell_length_b     8.65265
_cell_length_c     8.65265
_cell_angle_alpha  60.00323
_cell_angle_beta   60.00323
_cell_angle_gamma  60.00323
_cell_volume       458.10427
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.24952 0.24952 0.24952 1.00000
  Te2 Te 0.75048 0.75048 0.75048 1.00000
  Te3 Te 0.74638 0.74638 0.25269 1.00000
  Te4 Te 0.25362 0.25362 0.74731 1.00000
  Te5 Te 0.25269 0.74638 0.74638 1.00000
  Te6 Te 0.74731 0.25362 0.25362 1.00000
  Te7 Te 0.74638 0.25269 0.74638 1.00000
  Te8 Te 0.25362 0.74731 0.25362 1.00000
Get direct link