Navigation

HEAS Data Platform · Materials Science Database

DyNi2Bi2(SO2)2

Alexandria ALEX

Alex-ID: agm002298231 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
DyNi2Bi2(SO2)2
Alex-ID
agm002298231
Elements
5
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.51
ų
Cell a
3.9097
Å
Cell b
3.9097
Å
Cell c
12.1287
Å
α angle
99.28
°
β angle
99.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNi2Bi2(SO2)2
Ni
2.00 · 18.2%
S
2.00 · 18.2%
Bi
2.00 · 18.2%
O
4.00 · 36.4%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3021
eV/atom
Formation energy
-1.5118
eV/atom
Corrected total energy
-68.6504
eV
Raw total energy
-60.1864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.2006
Total magnetisation
2.9121
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

Ni3S2 Bi14SO24 Ni3(BiS)2 Bi2SO2 Dy2O3

Computed at

2023-03-26 13:29:52.863386

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: agm002298231).

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 agm002298231
data_agm002298231
_cell_length_a     3.90968
_cell_length_b     3.90967
_cell_length_c     12.12872
_cell_angle_alpha  99.28150
_cell_angle_beta   99.28031
_cell_angle_gamma  90.00226
_cell_volume       180.50743
_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
  Ni1 Ni 0.24986 0.75017 0.50001 1.00000
  Ni2 Ni 0.75017 0.24986 0.50000 1.00000
  S1 S 0.80521 0.80522 0.61053 1.00000
  S2 S 0.19481 0.19480 0.38946 1.00000
  Bi1 Bi 0.39396 0.39395 0.78789 1.00000
  Bi2 Bi 0.60606 0.60609 0.21211 1.00000
  O1 O 0.55844 0.05847 0.11692 1.00000
  O2 O 0.94157 0.44158 0.88307 1.00000
  O3 O 0.05845 0.55845 0.11692 1.00000
  O4 O 0.44158 0.94156 0.88308 1.00000
  Dy1 Dy 0.00001 0.00002 0.00000 1.00000
Get direct link