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Dy3BiTe3

Alexandria ALEX

Alex-ID: agm003548985 · Space group: R-3 (#148)

Basic Information

Formula
Dy3BiTe3
Alex-ID
agm003548985
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
575.34
ų
Cell a
7.7847
Å
Cell b
7.7847
Å
Cell c
11.8482
Å
α angle
70.82
°
β angle
70.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3BiTe3
Dy
6.00 · 42.9%
Bi
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
-1.0227
eV/atom
Corrected total energy
-68.5517
eV
Raw total energy
-68.5517
eV

Electronic Structure

Indirect band gap
0.9788
eV
Direct band gap
1.1072
eV
DOS at Fermi level
-0.0538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_484_spg148

Decomposition

DyBi Dy2Te3

Computed at

2022-04-04 11:09:54.738529

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: agm003548985).

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 agm003548985
data_agm003548985
_cell_length_a     7.78467
_cell_length_b     7.78467
_cell_length_c     11.84819
_cell_angle_alpha  70.82121
_cell_angle_beta   70.82121
_cell_angle_gamma  60.00000
_cell_volume       575.34128
_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 0.31048 0.56367 0.18876 1.00000
  Dy2 Dy 0.93709 0.31048 0.18876 1.00000
  Dy3 Dy 0.56367 0.93709 0.18876 1.00000
  Dy4 Dy 0.43633 0.06291 0.81124 1.00000
  Dy5 Dy 0.06291 0.68952 0.81124 1.00000
  Dy6 Dy 0.68952 0.43633 0.81124 1.00000
  Bi1 Bi 0.33332 0.33332 0.00003 1.00000
  Bi2 Bi 0.66668 0.66668 0.99997 1.00000
  Te1 Te 0.40818 0.80508 0.67995 1.00000
  Te2 Te 0.80508 0.10678 0.67995 1.00000
  Te3 Te 0.10678 0.40818 0.67995 1.00000
  Te4 Te 0.89322 0.59182 0.32005 1.00000
  Te5 Te 0.19492 0.89322 0.32005 1.00000
  Te6 Te 0.59182 0.19492 0.32005 1.00000
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