Navigation

HEAS Data Platform · Materials Science Database

Tb2H5

Alexandria ALEX

Alex-ID: agm073033299 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tb2H5
Alex-ID
agm073033299
Elements
2
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
139.35
ų
Cell a
6.3855
Å
Cell b
6.3855
Å
Cell c
6.3855
Å
α angle
132.38
°
β angle
132.38
°
γ angle
69.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2H5
Tb
4.00 · 28.6%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.7318
eV/atom
Corrected total energy
-61.1713
eV
Raw total energy
-61.1713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_53_spg141

Decomposition

TbH3 TbH2

Computed at

2024-10-28 23:35:19

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: agm073033299).

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 agm073033299
data_agm073033299
_cell_length_a     6.38550
_cell_length_b     6.38550
_cell_length_c     6.38550
_cell_angle_alpha  132.38160
_cell_angle_beta   132.38160
_cell_angle_gamma  69.62700
_cell_volume       139.34653
_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 0.25240 0.25240 0.00000 1.00000
  Tb2 Tb 0.00240 0.50240 0.50000 1.00000
  Tb3 Tb 0.49760 0.99760 0.50000 1.00000
  Tb4 Tb 0.74760 0.74760 0.00000 1.00000
  H1 H 0.37500 0.35753 0.48253 1.00000
  H2 H 0.10753 0.12500 0.48253 1.00000
  H3 H 0.87500 0.89247 0.51747 1.00000
  H4 H 0.64247 0.62500 0.51747 1.00000
  H5 H 0.37500 0.89247 0.01747 1.00000
  H6 H 0.64247 0.12500 0.01747 1.00000
  H7 H 0.87500 0.35753 0.98253 1.00000
  H8 H 0.10753 0.62500 0.98253 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  H10 H 0.25000 0.75000 0.50000 1.00000
Get direct link