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Tc2H7S

Alexandria ALEX

Alex-ID: agm006199726 · Space group: P1 (#1)

Basic Information

Formula
Tc2H7S
Alex-ID
agm006199726
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.36
ų
Cell a
5.4530
Å
Cell b
4.8222
Å
Cell c
4.5260
Å
α angle
111.39
°
β angle
70.14
°
γ angle
79.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2H7S
H
7.00 · 70.0%
S
1.00 · 10.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2215
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-47.3615
eV
Raw total energy
-46.6980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_955_spg5

Decomposition

H3S Tc4H3 H2

Computed at

2023-12-12 17:56:29

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: agm006199726).

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 agm006199726
data_agm006199726
_cell_length_a     5.45301
_cell_length_b     4.82221
_cell_length_c     4.52597
_cell_angle_alpha  111.39436
_cell_angle_beta   70.13745
_cell_angle_gamma  79.13657
_cell_volume       97.36197
_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
  H1 H 0.26615 0.20262 0.26590 1.00000
  H2 H 0.72092 0.78702 0.79076 1.00000
  H3 H 0.28038 0.80584 0.97945 1.00000
  H4 H 0.36842 0.36131 0.21970 1.00000
  H5 H 0.41090 0.69604 0.48682 1.00000
  H6 H 0.61047 0.93592 0.30682 1.00000
  H7 H 0.58874 0.30538 0.64597 1.00000
  S1 S 0.99337 0.31816 0.92022 1.00000
  Tc1 Tc 0.39623 0.06048 0.82338 1.00000
  Tc2 Tc 0.59681 0.58461 0.02914 1.00000
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