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Ti(NbH4)2

Alexandria ALEX

Alex-ID: agm007300569 · Space group: Cm (#8)

Basic Information

Formula
Ti(NbH4)2
Alex-ID
agm007300569
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.58
ų
Cell a
5.1841
Å
Cell b
5.1841
Å
Cell c
3.3547
Å
α angle
90.64
°
β angle
90.64
°
γ angle
123.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(NbH4)2
Ti
1.00 · 9.1%
Nb
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.1684
eV/atom
Corrected total energy
-55.8050
eV
Raw total energy
-55.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1522
eV
DOS at Fermi level
2.2243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_3032_spg12

Decomposition

TiNb3H8 H2 TiH2

Computed at

2024-02-08 03:04:48

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: agm007300569).

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 agm007300569
data_agm007300569
_cell_length_a     5.18413
_cell_length_b     5.18413
_cell_length_c     3.35473
_cell_angle_alpha  90.63777
_cell_angle_beta   90.63777
_cell_angle_gamma  123.01537
_cell_volume       75.58021
_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 0.98461 0.98461 0.09711 1.00000
  Nb1 Nb 0.66196 0.32865 0.54755 1.00000
  Nb2 Nb 0.32865 0.66196 0.54755 1.00000
  H1 H 0.36087 0.98474 0.19837 1.00000
  H2 H 0.98474 0.36087 0.19837 1.00000
  H3 H 0.29215 0.29215 0.78037 1.00000
  H4 H 0.53851 0.74583 0.05876 1.00000
  H5 H 0.74583 0.53851 0.05876 1.00000
  H6 H 0.36483 0.36483 0.28209 1.00000
  H7 H 0.00738 0.76439 0.61570 1.00000
  H8 H 0.76439 0.00738 0.61570 1.00000
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