Ti(Nb3H10)2

Alexandria ALEX

Alex-ID: agm096204929 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ti(Nb3H10)2

Alex-ID

agm096204929

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

212.69

Å³

Cell a

6.0488

Cell b

6.0936

Cell c

6.0913

α angle

78.60

β angle

78.25

γ angle

78.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti(Nb3H10)2

1.00 · 3.7%

6.00 · 22.2%

20.00 · 74.1%

Energy & Stability

Energy above hull

0.1557

eV/atom

Formation energy

-0.1330

eV/atom

Corrected total energy

-136.6988

Raw total energy

-136.6988

Electronic Structure

Indirect band gap

0.0080

Direct band gap

0.1832

DOS at Fermi level

5.6336

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB6C20_3_spg1

Decomposition

Ti(Nb2H5)2 NbH2 H2

Computed at

2025-05-27 14:42:28

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: agm096204929).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm096204929
data_agm096204929
_cell_length_a     6.04876
_cell_length_b     6.09363
_cell_length_c     6.09127
_cell_angle_alpha  78.60178
_cell_angle_beta   78.24725
_cell_angle_gamma  78.80323
_cell_volume       212.68598
_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 0.99876 0.01703 0.00262 1.00000
  Nb1 Nb 0.66688 0.36228 0.81658 1.00000
  Nb2 Nb 0.33646 0.63096 0.18145 1.00000
  Nb3 Nb 0.78917 0.65247 0.36643 1.00000
  Nb4 Nb 0.19167 0.34948 0.61980 1.00000
  Nb5 Nb 0.37190 0.81573 0.67164 1.00000
  Nb6 Nb 0.63676 0.19280 0.33369 1.00000
  H1 H 0.49522 0.19431 0.68464 1.00000
  H2 H 0.47623 0.79546 0.33698 1.00000
  H3 H 0.67538 0.49751 0.17257 1.00000
  H4 H 0.34308 0.49202 0.78533 1.00000
  H5 H 0.19801 0.68343 0.51849 1.00000
  H6 H 0.80180 0.32249 0.50270 1.00000
  H7 H 0.04973 0.81916 0.27173 1.00000
  H8 H 0.09624 0.04551 0.68381 1.00000
  H9 H 0.33342 0.93721 0.98275 1.00000
  H10 H 0.72029 0.93948 0.16204 1.00000
  H11 H 0.97763 0.32940 0.90968 1.00000
  H12 H 0.12341 0.71363 0.93746 1.00000
  H13 H 0.09511 0.45136 0.32150 1.00000
  H14 H 0.88775 0.56232 0.66181 1.00000
  H15 H 0.32830 0.11235 0.44074 1.00000
  H16 H 0.68077 0.89974 0.54351 1.00000
  H17 H 0.44245 0.31048 0.10183 1.00000
  H18 H 0.56244 0.67037 0.89412 1.00000
  H19 H 0.95989 0.15729 0.25434 1.00000
  H20 H 0.76127 0.04571 0.84178 1.00000

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