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Dy3Bi2Se

Alexandria ALEX

Alex-ID: agm005646925 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Dy3Bi2Se
Alex-ID
agm005646925
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
697.81
ų
Cell a
7.5382
Å
Cell b
7.5382
Å
Cell c
13.7346
Å
α angle
100.53
°
β angle
100.53
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Bi2Se
Dy
12.00 · 50.0%
Bi
8.00 · 33.3%
Se
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-1.1361
eV/atom
Corrected total energy
-127.5209
eV
Raw total energy
-127.5209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
6.6178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

DyBi DySe

Computed at

2023-08-24 21:30:44.320898

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: agm005646925).

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 agm005646925
data_agm005646925
_cell_length_a     7.53823
_cell_length_b     7.53823
_cell_length_c     13.73462
_cell_angle_alpha  100.53360
_cell_angle_beta   100.53361
_cell_angle_gamma  109.50164
_cell_volume       697.81072
_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 0.16564 0.67597 0.82780 1.00000
  Dy2 Dy 0.66216 0.15182 0.82780 1.00000
  Dy3 Dy 0.08436 0.07403 0.67220 1.00000
  Dy4 Dy 0.58784 0.59818 0.67220 1.00000
  Dy5 Dy 0.01603 0.51603 0.50000 1.00000
  Dy6 Dy 0.48397 0.98397 0.50000 1.00000
  Dy7 Dy 0.40182 0.41216 0.32780 1.00000
  Dy8 Dy 0.92597 0.91564 0.32780 1.00000
  Dy9 Dy 0.84818 0.33784 0.17220 1.00000
  Dy10 Dy 0.32403 0.83436 0.17220 1.00000
  Dy11 Dy 0.23397 0.23397 0.00000 1.00000
  Dy12 Dy 0.76603 0.76603 1.00000 1.00000
  Bi1 Bi 0.99836 0.49836 0.99672 1.00000
  Bi2 Bi 0.41877 0.41877 0.83755 1.00000
  Bi3 Bi 0.83123 0.33123 0.66246 1.00000
  Bi4 Bi 0.25164 0.25164 0.50328 1.00000
  Bi5 Bi 0.74836 0.74836 0.49672 1.00000
  Bi6 Bi 0.66877 0.16877 0.33754 1.00000
  Bi7 Bi 0.58123 0.58123 0.16245 1.00000
  Bi8 Bi 0.50164 0.00164 0.00328 1.00000
  Se1 Se 0.91662 0.91662 0.83325 1.00000
  Se2 Se 0.33338 0.83338 0.66675 1.00000
  Se3 Se 0.16662 0.66662 0.33325 1.00000
  Se4 Se 0.08338 0.08338 0.16675 1.00000
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