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Ti3H

Alexandria ALEX

Alex-ID: agm090250189 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3H
Alex-ID
agm090250189
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
106.01
ų
Cell a
2.9875
Å
Cell b
2.9875
Å
Cell c
14.1957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3H
Ti
6.00 · 75.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.1565
eV/atom
Corrected total energy
-55.1006
eV
Raw total energy
-55.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6637
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_437_spg194

Decomposition

TiH2 Ti

Computed at

2025-05-27 12:42:54

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: agm090250189).

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 agm090250189
data_agm090250189
_cell_length_a     2.98753
_cell_length_b     2.98753
_cell_length_c     14.19572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.21116
_cell_volume       106.00592
_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 0.86064 0.13936 0.58723 1.00000
  Ti2 Ti 0.13936 0.86064 0.41277 1.00000
  Ti3 Ti 0.13936 0.86064 0.08723 1.00000
  Ti4 Ti 0.86064 0.13936 0.91277 1.00000
  Ti5 Ti 0.14425 0.85575 0.75000 1.00000
  Ti6 Ti 0.85575 0.14425 0.25000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
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