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TiH3

Alexandria ALEX

Alex-ID: agm079398289 · Space group: P1 (#1)

Basic Information

Formula
TiH3
Alex-ID
agm079398289
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.32
ų
Cell a
5.1567
Å
Cell b
5.0197
Å
Cell c
5.0154
Å
α angle
102.55
°
β angle
119.53
°
γ angle
104.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH3
Ti
4.00 · 25.0%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-0.2889
eV/atom
Corrected total energy
-75.0785
eV
Raw total energy
-75.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1591
eV
DOS at Fermi level
3.4691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_2169_spg1

Decomposition

TiH2 H2

Computed at

2025-05-27 16:06:34

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: agm079398289).

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 agm079398289
data_agm079398289
_cell_length_a     5.15669
_cell_length_b     5.01973
_cell_length_c     5.01540
_cell_angle_alpha  102.54791
_cell_angle_beta   119.53224
_cell_angle_gamma  104.20186
_cell_volume       100.31825
_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 0.04074 0.98766 0.38442 1.00000
  Ti2 Ti 0.61697 0.67796 0.62017 1.00000
  Ti3 Ti 0.98901 0.35420 0.95610 1.00000
  Ti4 Ti 0.41742 0.02798 0.09921 1.00000
  H1 H 0.80010 0.60078 0.02848 1.00000
  H2 H 0.59865 0.77339 0.02944 1.00000
  H3 H 0.25125 0.24353 0.82455 1.00000
  H4 H 0.43785 0.42603 0.19988 1.00000
  H5 H 0.55823 0.27994 0.56729 1.00000
  H6 H 0.28985 0.76820 0.27677 1.00000
  H7 H 0.76233 0.03235 0.52068 1.00000
  H8 H 0.35689 0.88493 0.69133 1.00000
  H9 H 0.81345 0.21935 0.17981 1.00000
  H10 H 0.19187 0.41452 0.41515 1.00000
  H11 H 0.82536 0.66430 0.41559 1.00000
  H12 H 0.05002 0.64489 0.79113 1.00000
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