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TbInH6

Alexandria ALEX

Alex-ID: agm007358283 · Space group: C2/m (#12)

Basic Information

Formula
TbInH6
Alex-ID
agm007358283
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.85
ų
Cell a
3.9815
Å
Cell b
3.9877
Å
Cell c
6.0703
Å
α angle
105.74
°
β angle
115.13
°
γ angle
86.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbInH6
Tb
1.00 · 12.5%
In
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2403
eV/atom
Formation energy
-0.1252
eV/atom
Corrected total energy
-27.8417
eV
Raw total energy
-27.8417
eV

Electronic Structure

Indirect band gap
0.3876
eV
Direct band gap
2.0847
eV
DOS at Fermi level
0.0519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

InH10 InH2 TbH3

Computed at

2024-10-14 12:56:43.458115

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: agm007358283).

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 agm007358283
data_agm007358283
_cell_length_a     3.98146
_cell_length_b     3.98765
_cell_length_c     6.07031
_cell_angle_alpha  105.73843
_cell_angle_beta   115.12689
_cell_angle_gamma  86.23956
_cell_volume       83.84883
_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 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.60377 0.67402 0.69181 1.00000
  H2 H 0.02225 0.08718 0.69253 1.00000
  H3 H 0.71341 0.35007 0.06178 1.00000
  H4 H 0.97775 0.91282 0.30747 1.00000
  H5 H 0.39623 0.32598 0.30819 1.00000
  H6 H 0.28659 0.64993 0.93822 1.00000
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