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HEAS Data Platform · Materials Science Database

Ba2NiS3

Alexandria ALEX

Alex-ID: agm002353679 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2NiS3
Alex-ID
agm002353679
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
342.90
ų
Cell a
4.2956
Å
Cell b
6.6901
Å
Cell c
12.5992
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NiS3
Ni
2.00 · 16.7%
S
6.00 · 50.0%
Ba
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-1.6931
eV/atom
Corrected total energy
-64.3407
eV
Raw total energy
-60.3599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
4.7984
Total magnetisation
4.0571
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

NiS BaS

Computed at

2019-03-05 03:21:09

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: agm002353679).

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 agm002353679
data_agm002353679
_cell_length_a     4.29560
_cell_length_b     6.69011
_cell_length_c     12.59916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.73092
_cell_volume       342.89873
_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 0.46103 0.92285 0.75000 1.00000
  Ni2 Ni 0.53897 0.07715 0.25000 1.00000
  S1 S 0.35467 0.70971 0.89584 1.00000
  S2 S 0.95770 0.91473 0.25000 1.00000
  S3 S 0.64533 0.29029 0.39584 1.00000
  S4 S 0.64533 0.29029 0.10416 1.00000
  S5 S 0.35467 0.70971 0.60416 1.00000
  S6 S 0.04230 0.08527 0.75000 1.00000
  Ba1 Ba 0.25531 0.51006 0.25000 1.00000
  Ba2 Ba 0.74469 0.48994 0.75000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.00000 0.00000 0.00000 1.00000
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