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TiH6C

Alexandria ALEX

Alex-ID: agm079227410 · Space group: P1 (#1)

Basic Information

Formula
TiH6C
Alex-ID
agm079227410
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
55.22
ų
Cell a
3.2707
Å
Cell b
6.2013
Å
Cell c
4.9229
Å
α angle
47.16
°
β angle
49.32
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH6C
Ti
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4131
eV/atom
Formation energy
-0.0408
eV/atom
Corrected total energy
-36.8836
eV
Raw total energy
-36.8836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6822
eV
DOS at Fermi level
0.9455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_285_spg10

Decomposition

TiH2 H4C

Computed at

2025-06-26 19:33:35

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: agm079227410).

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 agm079227410
data_agm079227410
_cell_length_a     3.27073
_cell_length_b     6.20133
_cell_length_c     4.92291
_cell_angle_alpha  47.16114
_cell_angle_beta   49.31902
_cell_angle_gamma  59.92265
_cell_volume       55.22221
_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 0.74765 0.87969 0.73082 1.00000
  H1 H 0.48151 0.81474 0.55924 1.00000
  H2 H 0.57073 0.39970 0.09901 1.00000
  H3 H 0.24192 0.78884 0.31218 1.00000
  H4 H 0.01764 0.01482 0.84422 1.00000
  H5 H 0.29084 0.33003 0.93726 1.00000
  H6 H 0.77926 0.43705 0.33482 1.00000
  C1 C 0.87045 0.33514 0.18246 1.00000
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