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TiH3

Alexandria ALEX

Alex-ID: agm074158160 · Space group: Imm2 (#44)

Basic Information

Formula
TiH3
Alex-ID
agm074158160
Elements
2
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
74.96
ų
Cell a
6.4280
Å
Cell b
6.4280
Å
Cell c
2.9352
Å
α angle
76.71
°
β angle
103.29
°
γ angle
48.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH3
Ti
3.00 · 25.0%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.3458
eV/atom
Corrected total energy
-56.9919
eV
Raw total energy
-56.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5079_spg12

Decomposition

TiH2 H2

Computed at

2025-05-26 21:44:35

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: agm074158160).

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 agm074158160
data_agm074158160
_cell_length_a     6.42799
_cell_length_b     6.42799
_cell_length_c     2.93525
_cell_angle_alpha  76.71071
_cell_angle_beta   103.28929
_cell_angle_gamma  48.32588
_cell_volume       74.95708
_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 0.98246 0.01754 0.26839 1.00000
  Ti2 Ti 0.64682 0.66051 0.27989 1.00000
  Ti3 Ti 0.33949 0.35318 0.27989 1.00000
  H1 H 0.07169 0.64238 0.50046 1.00000
  H2 H 0.28673 0.71327 0.07375 1.00000
  H3 H 0.42136 0.10610 0.94492 1.00000
  H4 H 0.99619 0.20002 0.68484 1.00000
  H5 H 0.68277 0.46364 0.89694 1.00000
  H6 H 0.35762 0.92831 0.50046 1.00000
  H7 H 0.89390 0.57864 0.94492 1.00000
  H8 H 0.53636 0.31723 0.89694 1.00000
  H9 H 0.79998 0.00381 0.68484 1.00000
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