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Ta5(NbH)2

Alexandria ALEX

Alex-ID: agm007117489 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ta5(NbH)2
Alex-ID
agm007117489
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.46
ų
Cell a
2.9211
Å
Cell b
2.9211
Å
Cell c
16.9145
Å
α angle
82.98
°
β angle
82.98
°
γ angle
69.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5(NbH)2
Ta
5.00 · 55.6%
Nb
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.1179
eV/atom
Corrected total energy
-86.9429
eV
Raw total energy
-86.9429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2070_spg12

Decomposition

TaNbH Ta2Nb Ta2H

Computed at

2024-06-24 12:06:50.657705

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: agm007117489).

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 agm007117489
data_agm007117489
_cell_length_a     2.92106
_cell_length_b     2.92106
_cell_length_c     16.91452
_cell_angle_alpha  82.98217
_cell_angle_beta   82.98217
_cell_angle_gamma  69.23764
_cell_volume       133.45695
_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 0.57274 0.57274 0.36167 1.00000
  Ta2 Ta 0.42726 0.42726 0.63833 1.00000
  Ta3 Ta 0.28993 0.28993 0.92922 1.00000
  Ta4 Ta 0.71007 0.71007 0.07078 1.00000
  Ta5 Ta 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.85777 0.85777 0.77530 1.00000
  Nb2 Nb 0.14223 0.14223 0.22470 1.00000
  H1 H 0.95290 0.95290 0.88315 1.00000
  H2 H 0.04710 0.04710 0.11685 1.00000
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