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TaNb3H

Alexandria ALEX

Alex-ID: agm090901747 · Space group: P1 (#1)

Basic Information

Formula
TaNb3H
Alex-ID
agm090901747
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.69
ų
Cell a
4.7475
Å
Cell b
5.5603
Å
Cell c
6.7311
Å
α angle
107.42
°
β angle
90.12
°
γ angle
115.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb3H
Ta
2.00 · 20.0%
Nb
6.00 · 60.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.1242
eV/atom
Corrected total energy
-91.8451
eV
Raw total energy
-91.8451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
8.7517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_537_spg12

Decomposition

TaNbH TaNb4 Nb3H2

Computed at

2025-05-28 06:19:26

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: agm090901747).

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 agm090901747
data_agm090901747
_cell_length_a     4.74749
_cell_length_b     5.56033
_cell_length_c     6.73113
_cell_angle_alpha  107.42219
_cell_angle_beta   90.12142
_cell_angle_gamma  115.17916
_cell_volume       151.69005
_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
  Ta1 Ta 0.96590 0.32557 0.10120 1.00000
  Ta2 Ta 0.21740 0.82820 0.96986 1.00000
  Nb1 Nb 0.45550 0.33264 0.84564 1.00000
  Nb2 Nb 0.71576 0.82503 0.21151 1.00000
  Nb3 Nb 0.20243 0.82592 0.46883 1.00000
  Nb4 Nb 0.96670 0.32948 0.58721 1.00000
  Nb5 Nb 0.71373 0.81944 0.72444 1.00000
  Nb6 Nb 0.46264 0.31195 0.34098 1.00000
  H1 H 0.77620 0.20379 0.81348 1.00000
  H2 H 0.52374 0.69799 0.43683 1.00000
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