Navigation

HEAS Data Platform · Materials Science Database

Ti4HS

Alexandria ALEX

Alex-ID: agm007361507 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ti4HS
Alex-ID
agm007361507
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
172.72
ų
Cell a
6.1302
Å
Cell b
6.1302
Å
Cell c
6.1302
Å
α angle
104.44
°
β angle
104.44
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4HS
Ti
8.00 · 66.7%
H
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.6672
eV/atom
Corrected total energy
-85.8999
eV
Raw total energy
-84.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1124_spg70

Decomposition

Ti3S TiH2 Ti

Computed at

2025-05-27 12:37:46

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: agm007361507).

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 agm007361507
data_agm007361507
_cell_length_a     6.13023
_cell_length_b     6.13023
_cell_length_c     6.13023
_cell_angle_alpha  104.44473
_cell_angle_beta   104.44473
_cell_angle_gamma  120.07334
_cell_volume       172.71539
_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
  Ti1 Ti 0.90802 0.60680 0.69878 1.00000
  Ti2 Ti 0.34198 0.14320 0.80122 1.00000
  Ti3 Ti 0.85680 0.65802 0.19878 1.00000
  Ti4 Ti 0.39320 0.09198 0.30122 1.00000
  Ti5 Ti 0.45924 0.65802 0.80122 1.00000
  Ti6 Ti 0.79076 0.09198 0.69878 1.00000
  Ti7 Ti 0.34198 0.54076 0.19878 1.00000
  Ti8 Ti 0.90802 0.20924 0.30122 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.75000 0.25000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
Get direct link