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Ta5VH6

Alexandria ALEX

Alex-ID: agm006136116 · Space group: C2/m (#12)

Basic Information

Formula
Ta5VH6
Alex-ID
agm006136116
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.99
ų
Cell a
5.4837
Å
Cell b
5.5105
Å
Cell c
5.1388
Å
α angle
57.58
°
β angle
76.01
°
γ angle
63.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5VH6
Ta
5.00 · 41.7%
V
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.1303
eV/atom
Corrected total energy
-89.3834
eV
Raw total energy
-89.3834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
4.8387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Ta3H2 VH2 TaH

Computed at

2023-07-11 09:40:37.087012

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: agm006136116).

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 agm006136116
data_agm006136116
_cell_length_a     5.48369
_cell_length_b     5.51052
_cell_length_c     5.13882
_cell_angle_alpha  57.57735
_cell_angle_beta   76.00681
_cell_angle_gamma  63.19364
_cell_volume       116.99213
_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 0.50000 0.16517 0.66967 1.00000
  Ta2 Ta 1.00000 0.66681 0.66639 1.00000
  Ta3 Ta 0.00000 0.33319 0.33361 1.00000
  Ta4 Ta 0.50000 0.50000 0.00000 1.00000
  Ta5 Ta 0.50000 0.83483 0.33033 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.79612 0.79070 0.00001 1.00000
  H2 H 0.73807 0.05884 0.31941 1.00000
  H3 H 0.26193 0.62177 0.31940 1.00000
  H4 H 0.26193 0.94116 0.68059 1.00000
  H5 H 0.73807 0.37823 0.68060 1.00000
  H6 H 0.20388 0.20930 0.99999 1.00000
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