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TbVH6

Alexandria ALEX

Alex-ID: agm076020165 · Space group: P-6 (#174)

Basic Information

Formula
TbVH6
Alex-ID
agm076020165
Elements
3
Sites
8
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
70.61
ų
Cell a
5.0312
Å
Cell b
5.0311
Å
Cell c
3.2074
Å
α angle
89.99
°
β angle
89.99
°
γ angle
60.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbVH6
Tb
1.00 · 12.5%
V
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-0.3291
eV/atom
Corrected total energy
-35.8219
eV
Raw total energy
-35.8219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
1.3989
Total magnetisation
1.9409
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

TbH3 VH2 H2

Computed at

2025-06-26 13:25:58

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: agm076020165).

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 agm076020165
data_agm076020165
_cell_length_a     5.03117
_cell_length_b     5.03112
_cell_length_c     3.20740
_cell_angle_alpha  89.99025
_cell_angle_beta   89.98590
_cell_angle_gamma  60.43020
_cell_volume       70.61295
_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
  Tb1 Tb 0.86365 0.11408 0.90624 1.00000
  V1 V 0.19868 0.44801 0.40630 1.00000
  H1 H 0.56752 0.13008 0.40634 1.00000
  H2 H 0.14359 0.82016 0.40618 1.00000
  H3 H 0.26350 0.20105 0.90623 1.00000
  H4 H 0.38092 0.51454 0.90626 1.00000
  H5 H 0.95192 0.62772 0.90623 1.00000
  H6 H 0.88023 0.39435 0.40622 1.00000
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