Navigation

HEAS Data Platform · Materials Science Database

TiVH8

Alexandria ALEX

Alex-ID: agm081446331 · Space group: P1 (#1)

Basic Information

Formula
TiVH8
Alex-ID
agm081446331
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
58.88
ų
Cell a
4.6305
Å
Cell b
3.2902
Å
Cell c
4.7255
Å
α angle
64.09
°
β angle
70.23
°
γ angle
68.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiVH8
Ti
1.00 · 10.0%
V
1.00 · 10.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
-0.1009
eV/atom
Corrected total energy
-43.9408
eV
Raw total energy
-43.9408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.1330
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

ABC8_48_spg160

Decomposition

Ti(VH3)2 H2 TiH2

Computed at

2025-05-27 08:57:26

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: agm081446331).

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 agm081446331
data_agm081446331
_cell_length_a     4.63048
_cell_length_b     3.29023
_cell_length_c     4.72551
_cell_angle_alpha  64.08563
_cell_angle_beta   70.23357
_cell_angle_gamma  68.53393
_cell_volume       58.88137
_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 0.41989 0.38957 0.59107 1.00000
  V1 V 0.98736 0.93167 0.10641 1.00000
  H1 H 0.70279 0.17507 0.86838 1.00000
  H2 H 0.06926 0.86881 0.45200 1.00000
  H3 H 0.80701 0.43761 0.21663 1.00000
  H4 H 0.27896 0.45482 0.24895 1.00000
  H5 H 0.63585 0.88508 0.42477 1.00000
  H6 H 0.99779 0.43445 0.78685 1.00000
  H7 H 0.32601 0.07684 0.03640 1.00000
  H8 H 0.27508 0.84607 0.76854 1.00000
Get direct link