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Ta2H2S

Alexandria ALEX

Alex-ID: agm003397149 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ta2H2S
Alex-ID
agm003397149
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
241.87
ų
Cell a
3.2308
Å
Cell b
6.0620
Å
Cell c
12.3500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2H2S
Ta
8.00 · 40.0%
H
8.00 · 40.0%
S
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.5370
eV/atom
Corrected total energy
-147.9879
eV
Raw total energy
-145.3341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.3731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1745_spg62

Decomposition

TaHS TaH

Computed at

2022-02-10 18:55:26.876600

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: agm003397149).

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 agm003397149
data_agm003397149
_cell_length_a     3.23077
_cell_length_b     6.06197
_cell_length_c     12.34995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.87163
_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 0.75000 0.43073 0.78635 1.00000
  Ta2 Ta 0.25000 0.06927 0.28635 1.00000
  Ta3 Ta 0.25000 0.56927 0.21365 1.00000
  Ta4 Ta 0.75000 0.93073 0.71365 1.00000
  Ta5 Ta 0.75000 0.89391 0.09367 1.00000
  Ta6 Ta 0.25000 0.60609 0.59367 1.00000
  Ta7 Ta 0.25000 0.10609 0.90633 1.00000
  Ta8 Ta 0.75000 0.39391 0.40633 1.00000
  H1 H 0.75000 0.80709 0.57215 1.00000
  H2 H 0.25000 0.69291 0.07215 1.00000
  H3 H 0.25000 0.19291 0.42785 1.00000
  H4 H 0.75000 0.30709 0.92785 1.00000
  H5 H 0.75000 0.90685 0.24992 1.00000
  H6 H 0.25000 0.59315 0.74992 1.00000
  H7 H 0.25000 0.09315 0.75008 1.00000
  H8 H 0.75000 0.40685 0.25008 1.00000
  S1 S 0.75000 0.28193 0.60178 1.00000
  S2 S 0.25000 0.21807 0.10178 1.00000
  S3 S 0.25000 0.71807 0.39822 1.00000
  S4 S 0.75000 0.78193 0.89822 1.00000
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