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Dy3Bi2Sb

Alexandria ALEX

Alex-ID: agm031836013 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy3Bi2Sb
Alex-ID
agm031836013
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.10
ų
Cell a
9.9358
Å
Cell b
9.9358
Å
Cell c
9.9358
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Bi2Sb
Dy
3.00 · 50.0%
Bi
2.00 · 33.3%
Sb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.9479
eV/atom
Corrected total energy
-31.3832
eV
Raw total energy
-31.3832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
1.0643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_973_spg44

Decomposition

Dy3Bi2Sb

Computed at

2025-03-09 06:11:01

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: agm031836013).

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 agm031836013
data_agm031836013
_cell_length_a     9.93580
_cell_length_b     9.93580
_cell_length_c     9.93580
_cell_angle_alpha  154.15871
_cell_angle_beta   154.15871
_cell_angle_gamma  36.86897
_cell_volume       186.09739
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83589 0.83589 0.00000 1.00000
  Dy3 Dy 0.16411 0.16411 0.00000 1.00000
  Bi1 Bi 0.66729 0.66729 0.00000 1.00000
  Bi2 Bi 0.33271 0.33271 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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