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Ti5(NbH)2

Alexandria ALEX

Alex-ID: agm007193799 · Space group: C2/m (#12)

Basic Information

Formula
Ti5(NbH)2
Alex-ID
agm007193799
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.35
ų
Cell a
5.3982
Å
Cell b
5.3982
Å
Cell c
7.5191
Å
α angle
83.05
°
β angle
96.95
°
γ angle
144.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(NbH)2
Ti
5.00 · 55.6%
Nb
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.1408
eV/atom
Corrected total energy
-67.3604
eV
Raw total energy
-67.3604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
11.8247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_343_spg12

Decomposition

TiNb7 Ti TiH2

Computed at

2025-04-28 16:19:10

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: agm007193799).

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 agm007193799
data_agm007193799
_cell_length_a     5.39823
_cell_length_b     5.39823
_cell_length_c     7.51910
_cell_angle_alpha  83.04854
_cell_angle_beta   96.95146
_cell_angle_gamma  144.45297
_cell_volume       126.35305
_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 0.72121 0.27879 0.66309 1.00000
  Ti2 Ti 0.27879 0.72121 0.33691 1.00000
  Ti3 Ti 0.86070 0.13930 0.04478 1.00000
  Ti4 Ti 0.13930 0.86070 0.95522 1.00000
  Ti5 Ti 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.55507 0.44493 0.21379 1.00000
  Nb2 Nb 0.44493 0.55507 0.78621 1.00000
  H1 H 0.81324 0.18676 0.45877 1.00000
  H2 H 0.18676 0.81324 0.54123 1.00000
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