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HEAS Data Platform · Materials Science Database

NiBiS2Br

Alexandria ALEX

Alex-ID: agm002236727 · Space group: C2/m (#12)

Basic Information

Formula
NiBiS2Br
Alex-ID
agm002236727
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.50
ų
Cell a
3.8194
Å
Cell b
6.4846
Å
Cell c
9.1989
Å
α angle
92.66
°
β angle
90.01
°
γ angle
107.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBiS2Br
Ni
2.00 · 20.0%
S
4.00 · 40.0%
Bi
2.00 · 20.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.5766
eV/atom
Corrected total energy
-44.9512
eV
Raw total energy
-42.2974
eV

Electronic Structure

Indirect band gap
0.0279
eV
Direct band gap
0.3326
eV
DOS at Fermi level
1.5612
Total magnetisation
-0.0097
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

NiS BiSBr

Computed at

2023-03-26 22:40:57.827296

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: agm002236727).

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 agm002236727
data_agm002236727
_cell_length_a     3.81939
_cell_length_b     6.48465
_cell_length_c     9.19885
_cell_angle_alpha  92.65791
_cell_angle_beta   90.01231
_cell_angle_gamma  107.09956
_cell_volume       217.50356
_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 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.37380 0.74871 0.45026 1.00000
  S2 S 0.94107 0.88241 0.74584 1.00000
  S3 S 0.62620 0.25129 0.54974 1.00000
  S4 S 0.05893 0.11759 0.25416 1.00000
  Bi1 Bi 0.28892 0.57809 0.70637 1.00000
  Bi2 Bi 0.71108 0.42191 0.29363 1.00000
  Br1 Br 0.36955 0.73894 0.05027 1.00000
  Br2 Br 0.63045 0.26106 0.94973 1.00000
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