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BaThNiS3

Alexandria ALEX

Alex-ID: agm002353690 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaThNiS3
Alex-ID
agm002353690
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.57
ų
Cell a
4.0337
Å
Cell b
7.1142
Å
Cell c
10.4140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaThNiS3
Ni
2.00 · 16.7%
S
6.00 · 50.0%
Ba
2.00 · 16.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-2.0246
eV/atom
Corrected total energy
-79.3184
eV
Raw total energy
-75.3376
eV

Electronic Structure

Indirect band gap
0.4442
eV
Direct band gap
0.4508
eV
DOS at Fermi level
-0.0705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Ba2ThS4 BaTh2S5 Ni

Computed at

2019-03-05 01:36:38

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: agm002353690).

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 agm002353690
data_agm002353690
_cell_length_a     4.03369
_cell_length_b     7.11423
_cell_length_c     10.41396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.47595
_cell_volume       286.57446
_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 0.47202 0.94533 0.75000 1.00000
  Ni2 Ni 0.52798 0.05467 0.25000 1.00000
  S1 S 0.36692 0.73394 0.92580 1.00000
  S2 S 0.93580 0.87118 0.25000 1.00000
  S3 S 0.63308 0.26606 0.42580 1.00000
  S4 S 0.63308 0.26606 0.07420 1.00000
  S5 S 0.36692 0.73394 0.57420 1.00000
  S6 S 0.06420 0.12882 0.75000 1.00000
  Ba1 Ba 0.25936 0.51859 0.25000 1.00000
  Ba2 Ba 0.74064 0.48141 0.75000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
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