Navigation

HEAS Data Platform · Materials Science Database

Ta2NiS5

Alexandria ALEX

Alex-ID: agm003220199 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ta2NiS5
Alex-ID
agm003220199
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
352.15
ų
Cell a
6.9920
Å
Cell b
6.9920
Å
Cell c
15.1715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2NiS5
Ta
4.00 · 25.0%
Ni
2.00 · 12.5%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3470
eV/atom
Corrected total energy
-121.8055
eV
Raw total energy
-115.1709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
2.2599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_149_spg63

Decomposition

Ta2NiS5

Computed at

2021-12-15 17:35:33.367804

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: agm003220199).

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 agm003220199
data_agm003220199
_cell_length_a     6.99195
_cell_length_b     6.99195
_cell_length_c     15.17146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.65436
_cell_volume       352.14797
_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
  Ta1 Ta 0.77820 0.22180 0.60741 1.00000
  Ta2 Ta 0.22180 0.77820 0.39259 1.00000
  Ta3 Ta 0.22180 0.77820 0.10741 1.00000
  Ta4 Ta 0.77820 0.22180 0.89259 1.00000
  Ni1 Ni 0.70017 0.29983 0.25000 1.00000
  Ni2 Ni 0.29983 0.70017 0.75000 1.00000
  S1 S 0.30859 0.69141 0.25000 1.00000
  S2 S 0.69141 0.30859 0.75000 1.00000
  S3 S 0.84142 0.15858 0.44903 1.00000
  S4 S 0.15858 0.84142 0.55097 1.00000
  S5 S 0.15858 0.84142 0.94903 1.00000
  S6 S 0.84142 0.15858 0.05097 1.00000
  S7 S 0.40260 0.59740 0.86455 1.00000
  S8 S 0.59740 0.40260 0.13545 1.00000
  S9 S 0.59740 0.40260 0.36455 1.00000
  S10 S 0.40260 0.59740 0.63545 1.00000
Get direct link