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Ta2In(HS2)2

Alexandria ALEX

Alex-ID: agm073028126 · Space group: Imm2 (#44)

Basic Information

Formula
Ta2In(HS2)2
Alex-ID
agm073028126
Elements
4
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
171.15
ų
Cell a
9.4977
Å
Cell b
9.4977
Å
Cell c
9.4977
Å
α angle
159.87
°
β angle
144.45
°
γ angle
41.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2In(HS2)2
Ta
2.00 · 22.2%
In
1.00 · 11.1%
H
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-1.0139
eV/atom
Corrected total energy
-58.5891
eV
Raw total energy
-55.9353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_405_spg12

Decomposition

TaHS2 In

Computed at

2024-10-28 22:17:30

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: agm073028126).

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 agm073028126
data_agm073028126
_cell_length_a     9.49766
_cell_length_b     9.49766
_cell_length_c     9.49766
_cell_angle_alpha  159.87188
_cell_angle_beta   144.44607
_cell_angle_gamma  41.19312
_cell_volume       171.15216
_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 0.26048 0.24983 0.01065 1.00000
  Ta2 Ta 0.76082 0.75017 0.01065 1.00000
  In1 In 0.42817 0.50000 0.92817 1.00000
  H1 H 0.59296 0.25076 0.34221 1.00000
  H2 H 0.09145 0.74924 0.34221 1.00000
  S1 S 0.83241 0.15666 0.67576 1.00000
  S2 S 0.51910 0.84334 0.67576 1.00000
  S3 S 0.02069 0.34346 0.67722 1.00000
  S4 S 0.33376 0.65654 0.67722 1.00000
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