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HEAS Data Platform · Materials Science Database

Dy3Bi5Te12

Alexandria ALEX

Alex-ID: agm001256367 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Dy3Bi5Te12
Alex-ID
agm001256367
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,098.12
ų
Cell a
15.9065
Å
Cell b
15.9065
Å
Cell c
15.9065
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Bi5Te12
Dy
12.00 · 15.0%
Bi
20.00 · 25.0%
Te
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
-0.4655
eV/atom
Corrected total energy
-320.9084
eV
Raw total energy
-320.9083
eV

Electronic Structure

Indirect band gap
0.5058
eV
Direct band gap
0.5800
eV
DOS at Fermi level
-0.5831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Bi2Te3 Dy2Te3

Computed at

2021-07-07 19:17:53.633905

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: agm001256367).

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 agm001256367
data_agm001256367
_cell_length_a     15.90646
_cell_length_b     15.90646
_cell_length_c     15.90646
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3098.12233
_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 0.75000 0.37500 0.12500 1.00000
  Dy2 Dy 0.87500 0.75000 0.12500 1.00000
  Dy3 Dy 0.37500 0.75000 0.62500 1.00000
  Dy4 Dy 0.25000 0.12500 0.37500 1.00000
  Dy5 Dy 0.87500 0.12500 0.25000 1.00000
  Dy6 Dy 0.37500 0.62500 0.25000 1.00000
  Dy7 Dy 0.62500 0.37500 0.75000 1.00000
  Dy8 Dy 0.12500 0.87500 0.75000 1.00000
  Dy9 Dy 0.75000 0.87500 0.62500 1.00000
  Dy10 Dy 0.62500 0.25000 0.37500 1.00000
  Dy11 Dy 0.12500 0.25000 0.87500 1.00000
  Dy12 Dy 0.25000 0.62500 0.87500 1.00000
  Bi1 Bi 0.12500 0.37500 0.25000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.37500 0.25000 0.12500 1.00000
  Bi5 Bi 0.50000 0.00000 0.50000 1.00000
  Bi6 Bi 0.50000 0.50000 0.00000 1.00000
  Bi7 Bi 0.12500 0.75000 0.37500 1.00000
  Bi8 Bi 0.75000 0.12500 0.87500 1.00000
  Bi9 Bi 0.75000 0.62500 0.37500 1.00000
  Bi10 Bi 0.37500 0.12500 0.75000 1.00000
  Bi11 Bi 0.62500 0.87500 0.25000 1.00000
  Bi12 Bi 0.50000 0.50000 0.50000 1.00000
  Bi13 Bi 0.50000 0.00000 0.00000 1.00000
  Bi14 Bi 0.00000 0.00000 0.50000 1.00000
  Bi15 Bi 0.25000 0.37500 0.62500 1.00000
  Bi16 Bi 0.25000 0.87500 0.12500 1.00000
  Bi17 Bi 0.00000 0.50000 0.50000 1.00000
  Bi18 Bi 0.87500 0.25000 0.62500 1.00000
  Bi19 Bi 0.62500 0.75000 0.87500 1.00000
  Bi20 Bi 0.87500 0.62500 0.75000 1.00000
  Te1 Te 0.72553 0.14145 0.05796 1.00000
  Te2 Te 0.33243 0.55796 0.41651 1.00000
  Te3 Te 0.94204 0.35855 0.27447 1.00000
  Te4 Te 0.55796 0.22553 0.14145 1.00000
  Te5 Te 0.58408 0.72553 0.66757 1.00000
  Te6 Te 0.94204 0.58349 0.16757 1.00000
  Te7 Te 0.33243 0.77447 0.41592 1.00000
  Te8 Te 0.08349 0.91592 0.14145 1.00000
  Te9 Te 0.58349 0.94204 0.66757 1.00000
  Te10 Te 0.72553 0.58408 0.16757 1.00000
  Te11 Te 0.77447 0.44204 0.35855 1.00000
  Te12 Te 0.83243 0.91651 0.05796 1.00000
  Te13 Te 0.14145 0.72553 0.55796 1.00000
  Te14 Te 0.35855 0.41651 0.08408 1.00000
  Te15 Te 0.08408 0.91651 0.35855 1.00000
  Te16 Te 0.41592 0.14145 0.58349 1.00000
  Te17 Te 0.08408 0.16757 0.22553 1.00000
  Te18 Te 0.44204 0.66757 0.08349 1.00000
  Te19 Te 0.83243 0.91592 0.27447 1.00000
  Te20 Te 0.14145 0.41592 0.08349 1.00000
  Te21 Te 0.35855 0.94204 0.77447 1.00000
  Te22 Te 0.58349 0.64145 0.41592 1.00000
  Te23 Te 0.91651 0.83243 0.55796 1.00000
  Te24 Te 0.77447 0.33243 0.91592 1.00000
  Te25 Te 0.41651 0.35855 0.58408 1.00000
  Te26 Te 0.08349 0.16757 0.44204 1.00000
  Te27 Te 0.22553 0.66757 0.08408 1.00000
  Te28 Te 0.16757 0.08408 0.72553 1.00000
  Te29 Te 0.64145 0.05796 0.22553 1.00000
  Te30 Te 0.85855 0.58408 0.91651 1.00000
  Te31 Te 0.55796 0.33243 0.91651 1.00000
  Te32 Te 0.58408 0.85855 0.41651 1.00000
  Te33 Te 0.91592 0.83243 0.77447 1.00000
  Te34 Te 0.91592 0.08349 0.64145 1.00000
  Te35 Te 0.85855 0.27447 0.44204 1.00000
  Te36 Te 0.16757 0.08349 0.94204 1.00000
  Te37 Te 0.64145 0.58349 0.91592 1.00000
  Te38 Te 0.41651 0.05796 0.33243 1.00000
  Te39 Te 0.27447 0.41592 0.83243 1.00000
  Te40 Te 0.22553 0.55796 0.64145 1.00000
  Te41 Te 0.91651 0.08408 0.85855 1.00000
  Te42 Te 0.66757 0.22553 0.58408 1.00000
  Te43 Te 0.44204 0.77447 0.85855 1.00000
  Te44 Te 0.05796 0.41651 0.83243 1.00000
  Te45 Te 0.41592 0.27447 0.33243 1.00000
  Te46 Te 0.05796 0.64145 0.72553 1.00000
  Te47 Te 0.66757 0.44204 0.58349 1.00000
  Te48 Te 0.27447 0.85855 0.94204 1.00000
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