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Ti12H

Alexandria ALEX

Alex-ID: agm078194574 · Space group: Pm (#6)

Basic Information

Formula
Ti12H
Alex-ID
agm078194574
Elements
2
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
209.05
ų
Cell a
2.9154
Å
Cell b
5.0987
Å
Cell c
14.0640
Å
α angle
89.64
°
β angle
90.00
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti12H
Ti
12.00 · 92.3%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.0187
eV/atom
Corrected total energy
-98.2218
eV
Raw total energy
-98.2218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB12_66_spg8

Decomposition

TiH2 Ti

Computed at

2025-05-27 12:55:56

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: agm078194574).

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 agm078194574
data_agm078194574
_cell_length_a     2.91535
_cell_length_b     5.09867
_cell_length_c     14.06399
_cell_angle_alpha  89.64415
_cell_angle_beta   90.00424
_cell_angle_gamma  89.97120
_cell_volume       209.04895
_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 0.99981 0.63458 0.67112 1.00000
  Ti2 Ti 0.00016 0.64470 0.33786 1.00000
  Ti3 Ti 0.50019 0.13604 0.67526 1.00000
  Ti4 Ti 0.50002 0.14121 0.34058 1.00000
  Ti5 Ti 0.49905 0.79678 0.83634 1.00000
  Ti6 Ti 0.49968 0.81920 0.17279 1.00000
  Ti7 Ti 0.99968 0.31788 0.83867 1.00000
  Ti8 Ti 0.99949 0.31819 0.17533 1.00000
  Ti9 Ti 0.50060 0.14983 0.00934 1.00000
  Ti10 Ti 0.00033 0.63447 0.00734 1.00000
  Ti11 Ti 0.00063 0.96801 0.50685 1.00000
  Ti12 Ti 0.50045 0.46431 0.50497 1.00000
  H1 H 0.99989 0.97481 0.92354 1.00000
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