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Sr2TaNiS5

Alexandria ALEX

Alex-ID: agm005158549 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2TaNiS5
Alex-ID
agm005158549
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
387.21
ų
Cell a
3.6974
Å
Cell b
8.8931
Å
Cell c
12.0390
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TaNiS5
Sr
4.00 · 22.2%
Ta
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-1.6928
eV/atom
Corrected total energy
-113.7762
eV
Raw total energy
-107.1416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.7317
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ta2NiS5 Ta2Ni3S8 Ni3S2 SrS

Computed at

2023-01-19 13:53:45.050690

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: agm005158549).

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 agm005158549
data_agm005158549
_cell_length_a     3.69742
_cell_length_b     8.89313
_cell_length_c     12.03902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.99819
_cell_volume       387.21468
_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
  Sr1 Sr 0.87924 0.75849 0.82203 1.00000
  Sr2 Sr 0.11779 0.23559 0.68632 1.00000
  Sr3 Sr 0.12076 0.24151 0.32203 1.00000
  Sr4 Sr 0.88221 0.76441 0.18632 1.00000
  Ta1 Ta 0.80885 0.61769 0.51419 1.00000
  Ta2 Ta 0.19115 0.38231 0.01419 1.00000
  Ni1 Ni 0.57893 0.15785 0.94029 1.00000
  Ni2 Ni 0.42107 0.84215 0.44029 1.00000
  S1 S 0.33782 0.67565 0.00708 1.00000
  S2 S 0.69874 0.39748 0.87121 1.00000
  S3 S 0.50684 0.01368 0.78588 1.00000
  S4 S 0.29354 0.58708 0.65790 1.00000
  S5 S 0.94604 0.89208 0.53907 1.00000
  S6 S 0.66218 0.32435 0.50708 1.00000
  S7 S 0.30126 0.60252 0.37121 1.00000
  S8 S 0.49316 0.98632 0.28588 1.00000
  S9 S 0.70646 0.41292 0.15790 1.00000
  S10 S 0.05396 0.10792 0.03907 1.00000
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