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TbDy2Te3

Alexandria ALEX

Alex-ID: agm005652188 · Space group: R-3c (#167)

Basic Information

Formula
TbDy2Te3
Alex-ID
agm005652188
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
354.68
ų
Cell a
7.2667
Å
Cell b
7.2667
Å
Cell c
8.8179
Å
α angle
65.67
°
β angle
65.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2Te3
Tb
2.00 · 16.7%
Dy
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.3042
eV/atom
Corrected total energy
-62.1804
eV
Raw total energy
-62.1804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3226
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

DyTe TbTe

Computed at

2023-08-25 06:18:15.274580

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: agm005652188).

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 agm005652188
data_agm005652188
_cell_length_a     7.26668
_cell_length_b     7.26668
_cell_length_c     8.81790
_cell_angle_alpha  65.66685
_cell_angle_beta   65.66685
_cell_angle_gamma  60.00000
_cell_volume       354.67805
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.16641 0.16641 0.50078 1.00000
  Dy2 Dy 0.33359 0.33359 0.99922 1.00000
  Dy3 Dy 0.83359 0.83359 0.49922 1.00000
  Dy4 Dy 0.66641 0.66641 0.00078 1.00000
  Te1 Te 0.91788 0.58212 0.25000 1.00000
  Te2 Te 0.25000 0.91788 0.25000 1.00000
  Te3 Te 0.75000 0.08212 0.75000 1.00000
  Te4 Te 0.41788 0.75000 0.75000 1.00000
  Te5 Te 0.08212 0.41788 0.75000 1.00000
  Te6 Te 0.58212 0.25000 0.25000 1.00000
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