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Ti4H

Alexandria ALEX

Alex-ID: agm094884964 · Space group: Cc (#9)

Basic Information

Formula
Ti4H
Alex-ID
agm094884964
Elements
2
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
140.68
ų
Cell a
2.9087
Å
Cell b
2.9087
Å
Cell c
19.2060
Å
α angle
85.21
°
β angle
94.79
°
γ angle
61.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4H
Ti
8.00 · 80.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.1288
eV/atom
Corrected total energy
-70.9264
eV
Raw total energy
-70.9264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
12.6628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2531_spg194

Decomposition

TiH2 Ti

Computed at

2025-05-27 12:54:21

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: agm094884964).

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 agm094884964
data_agm094884964
_cell_length_a     2.90865
_cell_length_b     2.90865
_cell_length_c     19.20600
_cell_angle_alpha  85.21440
_cell_angle_beta   94.78560
_cell_angle_gamma  61.35341
_cell_volume       140.67862
_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 0.50210 0.28194 0.56169 1.00000
  Ti2 Ti 0.72281 0.75097 0.43850 1.00000
  Ti3 Ti 0.71806 0.49790 0.06169 1.00000
  Ti4 Ti 0.24903 0.27719 0.93850 1.00000
  Ti5 Ti 0.22357 0.53686 0.31609 1.00000
  Ti6 Ti 0.99236 0.49845 0.68451 1.00000
  Ti7 Ti 0.46314 0.77643 0.81609 1.00000
  Ti8 Ti 0.50155 0.00764 0.18451 1.00000
  H1 H 0.73591 0.11744 0.74810 1.00000
  H2 H 0.88256 0.26409 0.24810 1.00000
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