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Dy3SiBi2

Alexandria ALEX

Alex-ID: agm003416144 · Space group: Cmcm (#63)

Basic Information

Formula
Dy3SiBi2
Alex-ID
agm003416144
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
360.20
ų
Cell a
7.5538
Å
Cell b
7.5093
Å
Cell c
7.5093
Å
α angle
122.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3SiBi2
Dy
6.00 · 50.0%
Si
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2170
eV/atom
Formation energy
-0.6309
eV/atom
Corrected total energy
-61.5633
eV
Raw total energy
-61.5633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_231_spg63

Decomposition

DySi DyBi

Computed at

2022-02-14 16:18:19.632071

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: agm003416144).

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 agm003416144
data_agm003416144
_cell_length_a     7.55380
_cell_length_b     7.50932
_cell_length_c     7.50932
_cell_angle_alpha  122.26182
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.19783
_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 0.46963 0.14520 0.85475 1.00000
  Dy2 Dy 0.96963 0.14525 0.85480 1.00000
  Dy3 Dy 0.46965 0.49996 0.49996 1.00000
  Dy4 Dy 0.96965 0.50004 0.50004 1.00000
  Dy5 Dy 0.96963 0.85480 0.14525 1.00000
  Dy6 Dy 0.46963 0.85475 0.14520 1.00000
  Si1 Si 0.71963 0.81944 0.81944 1.00000
  Si2 Si 0.21963 0.18056 0.18056 1.00000
  Bi1 Bi 0.71966 0.17379 0.52540 1.00000
  Bi2 Bi 0.21966 0.47460 0.82621 1.00000
  Bi3 Bi 0.21966 0.82621 0.47460 1.00000
  Bi4 Bi 0.71966 0.52540 0.17379 1.00000
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