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Tb3Dy3HoTe8

Alexandria ALEX

Alex-ID: agm004701239 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Dy3HoTe8
Alex-ID
agm004701239
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
463.80
ų
Cell a
8.6881
Å
Cell b
8.6880
Å
Cell c
8.6892
Å
α angle
120.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy3HoTe8
Tb
3.00 · 20.0%
Dy
3.00 · 20.0%
Ho
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.3682
eV/atom
Corrected total energy
-77.9436
eV
Raw total energy
-77.9436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tb2(DyTe2)3 Tb2(HoTe2)3 Dy5Te6 TbTe

Computed at

2022-07-03 09:54:25.138290

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: agm004701239).

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 agm004701239
data_agm004701239
_cell_length_a     8.68811
_cell_length_b     8.68801
_cell_length_c     8.68917
_cell_angle_alpha  119.99644
_cell_angle_beta   89.99985
_cell_angle_gamma  120.00045
_cell_volume       463.79869
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25051 0.50103 0.25154 1.00000
  Te2 Te 0.74949 0.49897 0.74846 1.00000
  Te3 Te 0.74540 0.49079 0.24642 1.00000
  Te4 Te 0.25460 0.50921 0.75358 1.00000
  Te5 Te 0.74542 0.00102 0.24644 1.00000
  Te6 Te 0.25458 0.99898 0.75356 1.00000
  Te7 Te 0.25561 0.00102 0.24644 1.00000
  Te8 Te 0.74439 0.99898 0.75356 1.00000
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