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TbVH6

Alexandria ALEX

Alex-ID: agm079457592 · Space group: Cm (#8)

Basic Information

Formula
TbVH6
Alex-ID
agm079457592
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
64.62
ų
Cell a
4.0458
Å
Cell b
3.6549
Å
Cell c
5.5317
Å
α angle
70.77
°
β angle
63.75
°
γ angle
63.21
°

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
0.1921
eV/atom
Formation energy
-0.2764
eV/atom
Corrected total energy
-35.4006
eV
Raw total energy
-35.4005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1321
eV
DOS at Fermi level
1.0885
Total magnetisation
1.9809
μB

Additional Information

Prototype ID

ABC6_7_spg12

Decomposition

TbH3 VH2 H2

Computed at

2025-06-26 13:21:29

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: agm079457592).

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 agm079457592
data_agm079457592
_cell_length_a     4.04577
_cell_length_b     3.65495
_cell_length_c     5.53166
_cell_angle_alpha  70.77481
_cell_angle_beta   63.75191
_cell_angle_gamma  63.20658
_cell_volume       64.61832
_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 0.52685 0.39876 0.55137 1.00000
  V1 V 0.01827 0.90142 0.05385 1.00000
  H1 H 0.51972 0.02778 0.29985 1.00000
  H2 H 0.46190 0.51616 0.93641 1.00000
  H3 H 0.92438 0.41822 0.11440 1.00000
  H4 H 0.00351 0.72841 0.41497 1.00000
  H5 H 0.46301 0.95969 0.93522 1.00000
  H6 H 0.08236 0.04956 0.69392 1.00000
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