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Tb4H8S

Alexandria ALEX

Alex-ID: agm097982277 · Space group: P1 (#1)

Basic Information

Formula
Tb4H8S
Alex-ID
agm097982277
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
161.97
ų
Cell a
3.7508
Å
Cell b
7.1722
Å
Cell c
6.5044
Å
α angle
108.94
°
β angle
86.03
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4H8S
Tb
4.00 · 30.8%
H
8.00 · 61.5%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.8605
eV/atom
Corrected total energy
-59.7611
eV
Raw total energy
-59.0976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3613
eV
DOS at Fermi level
1.3884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

Tb2H4S TbH2

Computed at

2025-06-16 01:45:20

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: agm097982277).

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 agm097982277
data_agm097982277
_cell_length_a     3.75085
_cell_length_b     7.17225
_cell_length_c     6.50439
_cell_angle_alpha  108.94038
_cell_angle_beta   86.03092
_cell_angle_gamma  101.86011
_cell_volume       161.97323
_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 0.10921 0.08122 0.01608 1.00000
  Tb2 Tb 0.31436 0.49114 0.48827 1.00000
  Tb3 Tb 0.85692 0.55151 0.02427 1.00000
  Tb4 Tb 0.69893 0.08194 0.53686 1.00000
  H1 H 0.13626 0.98529 0.65169 1.00000
  H2 H 0.29524 0.43067 0.13487 1.00000
  H3 H 0.17739 0.32533 0.75586 1.00000
  H4 H 0.92207 0.88525 0.22930 1.00000
  H5 H 0.66846 0.19869 0.90499 1.00000
  H6 H 0.85718 0.61157 0.37839 1.00000
  H7 H 0.75941 0.40916 0.62486 1.00000
  H8 H 0.22971 0.17381 0.37797 1.00000
  S1 S 0.47487 0.77441 0.87659 1.00000
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