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Ti(NbH3)2

Alexandria ALEX

Alex-ID: agm007295442 · Space group: Cmce (#64)

Basic Information

Formula
Ti(NbH3)2
Alex-ID
agm007295442
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
134.69
ų
Cell a
5.7641
Å
Cell b
5.7641
Å
Cell c
5.1023
Å
α angle
89.95
°
β angle
89.95
°
γ angle
127.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(NbH3)2
Ti
2.00 · 11.1%
Nb
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.2946
eV/atom
Corrected total energy
-100.2493
eV
Raw total energy
-100.2493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
5.7291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1111_spg14

Decomposition

TiNb3H8 TiH2

Computed at

2024-02-08 04:34:43

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: agm007295442).

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 agm007295442
data_agm007295442
_cell_length_a     5.76406
_cell_length_b     5.76406
_cell_length_c     5.10230
_cell_angle_alpha  89.94760
_cell_angle_beta   89.94760
_cell_angle_gamma  127.38735
_cell_volume       134.69231
_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 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.33740 0.66260 0.50000 1.00000
  Nb2 Nb 0.16241 0.83759 0.00000 1.00000
  Nb3 Nb 0.83759 0.16241 0.00000 1.00000
  Nb4 Nb 0.66260 0.33740 0.50000 1.00000
  H1 H 0.79820 0.46911 0.13306 1.00000
  H2 H 0.46911 0.79820 0.13306 1.00000
  H3 H 0.86958 0.86958 0.14313 1.00000
  H4 H 0.62995 0.62995 0.64245 1.00000
  H5 H 0.03031 0.70149 0.63354 1.00000
  H6 H 0.70149 0.03031 0.63354 1.00000
  H7 H 0.20180 0.53089 0.86694 1.00000
  H8 H 0.53089 0.20180 0.86694 1.00000
  H9 H 0.13042 0.13042 0.85687 1.00000
  H10 H 0.37005 0.37005 0.35755 1.00000
  H11 H 0.96969 0.29851 0.36646 1.00000
  H12 H 0.29851 0.96969 0.36646 1.00000
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