Navigation

HEAS Data Platform · Materials Science Database

Ti3Nb5H2

Alexandria ALEX

Alex-ID: agm006354872 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ti3Nb5H2
Alex-ID
agm006354872
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
294.46
ų
Cell a
8.1932
Å
Cell b
8.1932
Å
Cell c
6.7112
Å
α angle
65.82
°
β angle
114.18
°
γ angle
133.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb5H2
Ti
6.00 · 30.0%
Nb
10.00 · 50.0%
H
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.1327
eV/atom
Corrected total energy
-163.6807
eV
Raw total energy
-163.6807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.8951
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

A2B3C5_106_spg72

Decomposition

TiNb7 Ti TiH2

Computed at

2025-05-27 15:39:48

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: agm006354872).

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 agm006354872
data_agm006354872
_cell_length_a     8.19320
_cell_length_b     8.19320
_cell_length_c     6.71120
_cell_angle_alpha  65.82261
_cell_angle_beta   114.17739
_cell_angle_gamma  133.07605
_cell_volume       294.45609
_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 0.25002 0.25002 0.50000 1.00000
  Ti2 Ti 0.74998 0.74998 0.50000 1.00000
  Ti3 Ti 0.62842 0.37158 0.36442 1.00000
  Ti4 Ti 0.37158 0.62842 0.63558 1.00000
  Ti5 Ti 0.12842 0.87158 0.89233 1.00000
  Ti6 Ti 0.87158 0.12842 0.10767 1.00000
  Nb1 Nb 0.24997 0.24997 0.00000 1.00000
  Nb2 Nb 0.75003 0.75003 0.00000 1.00000
  Nb3 Nb 0.99924 0.50073 0.24924 1.00000
  Nb4 Nb 0.50073 0.99924 0.75076 1.00000
  Nb5 Nb 0.00076 0.49927 0.75076 1.00000
  Nb6 Nb 0.49927 0.00076 0.24924 1.00000
  Nb7 Nb 0.87133 0.12867 0.63539 1.00000
  Nb8 Nb 0.12867 0.87133 0.36461 1.00000
  Nb9 Nb 0.37136 0.62864 0.10732 1.00000
  Nb10 Nb 0.62864 0.37136 0.89268 1.00000
  H1 H 0.92399 0.07601 0.41864 1.00000
  H2 H 0.07601 0.92399 0.58136 1.00000
  H3 H 0.42395 0.57605 0.42934 1.00000
  H4 H 0.57605 0.42395 0.57066 1.00000
Get direct link