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TmHS2

Alexandria ALEX

Alex-ID: agm007377368 · Space group: P2_1/m (#11)

Basic Information

Formula
TmHS2
Alex-ID
agm007377368
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
182.93
ų
Cell a
3.9799
Å
Cell b
5.3086
Å
Cell c
8.6742
Å
α angle
86.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHS2
Tm
2.00 · 25.0%
H
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.7135
eV/atom
Corrected total energy
-45.6400
eV
Raw total energy
-42.9862
eV

Electronic Structure

Indirect band gap
2.4102
eV
Direct band gap
2.6634
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_771_spg36

Decomposition

H2S Tm2S3

Computed at

2024-09-04 10:04:17.852676

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: agm007377368).

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 agm007377368
data_agm007377368
_cell_length_a     3.97987
_cell_length_b     5.30857
_cell_length_c     8.67422
_cell_angle_alpha  86.56601
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.93464
_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
  Tm1 Tm 0.25000 0.26216 0.87169 1.00000
  Tm2 Tm 0.75000 0.73784 0.12831 1.00000
  H1 H 0.25000 0.47889 0.37033 1.00000
  H2 H 0.75000 0.52111 0.62967 1.00000
  S1 S 0.75000 0.24088 0.09087 1.00000
  S2 S 0.25000 0.75912 0.90913 1.00000
  S3 S 0.25000 0.73317 0.34352 1.00000
  S4 S 0.75000 0.26683 0.65648 1.00000
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