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Dy3BiS2

Alexandria ALEX

Alex-ID: agm005804523 · Space group: Imma (#74)

Basic Information

Formula
Dy3BiS2
Alex-ID
agm005804523
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
331.46
ų
Cell a
8.3142
Å
Cell b
7.8031
Å
Cell c
7.8031
Å
α angle
54.97
°
β angle
57.81
°
γ angle
57.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3BiS2
Dy
6.00 · 50.0%
Bi
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3700
eV/atom
Formation energy
-1.4623
eV/atom
Corrected total energy
-69.4412
eV
Raw total energy
-66.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
8.5975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1007_spg74

Decomposition

DyBi DyS

Computed at

2023-08-25 03:06:55.198080

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: agm005804523).

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 agm005804523
data_agm005804523
_cell_length_a     8.31422
_cell_length_b     7.80305
_cell_length_c     7.80305
_cell_angle_alpha  54.97209
_cell_angle_beta   57.80826
_cell_angle_gamma  57.80826
_cell_volume       331.46370
_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 1.00000 0.73007 0.26993 1.00000
  Dy2 Dy 0.00000 0.26993 0.73007 1.00000
  Dy3 Dy 0.50000 0.76993 0.23007 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.50000 0.50000 0.00000 1.00000
  Dy6 Dy 0.50000 0.23007 0.76993 1.00000
  Bi1 Bi 0.15307 0.25000 0.25000 1.00000
  Bi2 Bi 0.84693 0.75000 0.75000 1.00000
  S1 S 0.27583 0.93732 0.93732 1.00000
  S2 S 0.34953 0.43732 0.43732 1.00000
  S3 S 0.65047 0.56268 0.56268 1.00000
  S4 S 0.72417 0.06268 0.06268 1.00000
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