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DySnBi

Alexandria ALEX

Alex-ID: agm005678964 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
DySnBi
Alex-ID
agm005678964
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.27
ų
Cell a
4.4750
Å
Cell b
4.5686
Å
Cell c
8.5889
Å
α angle
105.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySnBi
Dy
2.00 · 33.3%
Sn
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.5820
eV/atom
Corrected total energy
-28.4670
eV
Raw total energy
-28.4670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
2.2742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Dy2Sn5 Bi DyBi

Computed at

2023-06-18 11:18:40.998392

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: agm005678964).

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 agm005678964
data_agm005678964
_cell_length_a     4.47499
_cell_length_b     4.56862
_cell_length_c     8.58887
_cell_angle_alpha  105.42408
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.27098
_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 0.25000 0.09742 0.19484 1.00000
  Dy2 Dy 0.75000 0.90258 0.80516 1.00000
  Sn1 Sn 0.25000 0.43888 0.87776 1.00000
  Sn2 Sn 0.75000 0.56112 0.12224 1.00000
  Bi1 Bi 0.25000 0.74967 0.49935 1.00000
  Bi2 Bi 0.75000 0.25033 0.50065 1.00000
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