Navigation

HEAS Data Platform · Materials Science Database

Ta2Ni4S

Alexandria ALEX

Alex-ID: agm012293589 · Space group: Immm (#71)

Basic Information

Formula
Ta2Ni4S
Alex-ID
agm012293589
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
99.31
ų
Cell a
10.2027
Å
Cell b
10.2027
Å
Cell c
10.2027
Å
α angle
163.17
°
β angle
161.15
°
γ angle
25.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ni4S
Ta
2.00 · 28.6%
Ni
4.00 · 57.1%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.6073
eV/atom
Formation energy
-0.0130
eV/atom
Corrected total energy
-51.0591
eV
Raw total energy
-50.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
3.1058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

Ta5S8 Ta9(NiS3)2 TaNi3

Computed at

2024-07-14 00:22:12.014622

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: agm012293589).

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 agm012293589
data_agm012293589
_cell_length_a     10.20270
_cell_length_b     10.20270
_cell_length_c     10.20270
_cell_angle_alpha  163.16812
_cell_angle_beta   161.15334
_cell_angle_gamma  25.37197
_cell_volume       99.31409
_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 0.20345 0.20345 0.00000 1.00000
  Ta2 Ta 0.79655 0.79655 0.00000 1.00000
  Ni1 Ni 0.35421 0.35421 0.00000 1.00000
  Ni2 Ni 0.64579 0.64579 0.00000 1.00000
  Ni3 Ni 0.93943 0.43943 0.50000 1.00000
  Ni4 Ni 0.06057 0.56057 0.50000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
Get direct link