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Ta4In(Se3S)2

Alexandria ALEX

Alex-ID: agm020166058 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Ta4In(Se3S)2
Alex-ID
agm020166058
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
297.43
ų
Cell a
7.4807
Å
Cell b
7.4807
Å
Cell c
7.4807
Å
α angle
119.25
°
β angle
120.10
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4In(Se3S)2
Ta
4.00 · 30.8%
In
1.00 · 7.7%
Se
6.00 · 46.2%
S
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.9000
eV/atom
Corrected total energy
-91.0784
eV
Raw total energy
-89.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1105
eV
DOS at Fermi level
4.8763
Total magnetisation
0.6112
μB

Additional Information

Prototype ID

AB2C4D6_31_spg44

Decomposition

Ta3InS6 Ta3InSe6 TaSe2

Computed at

2024-12-04 14:34:16

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: agm020166058).

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 agm020166058
data_agm020166058
_cell_length_a     7.48068
_cell_length_b     7.48068
_cell_length_c     7.48068
_cell_angle_alpha  119.24834
_cell_angle_beta   120.10239
_cell_angle_gamma  90.56478
_cell_volume       297.42811
_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 0.79515 0.59792 0.19724 1.00000
  Ta2 Ta 0.40068 0.59792 0.80276 1.00000
  Ta3 Ta 0.39966 0.60867 0.20900 1.00000
  Ta4 Ta 0.39966 0.19066 0.79100 1.00000
  In1 In 0.00298 0.00298 1.00000 1.00000
  Se1 Se 0.57798 0.85764 0.72035 1.00000
  Se2 Se 0.13729 0.85764 0.27965 1.00000
  Se3 Se 0.13745 0.85258 0.71513 1.00000
  Se4 Se 0.13745 0.42232 0.28487 1.00000
  Se5 Se 0.63626 0.36340 0.72714 1.00000
  Se6 Se 0.63626 0.90912 0.27286 1.00000
  S1 S 0.12676 0.36960 0.75716 1.00000
  S2 S 0.61244 0.36960 0.24284 1.00000
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