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TbSbH6

Alexandria ALEX

Alex-ID: agm079375475 · Space group: P1 (#1)

Basic Information

Formula
TbSbH6
Alex-ID
agm079375475
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
96.95
ų
Cell a
5.1658
Å
Cell b
5.2652
Å
Cell c
5.3295
Å
α angle
66.39
°
β angle
70.37
°
γ angle
47.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSbH6
Tb
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-0.1754
eV/atom
Corrected total energy
-29.5960
eV
Raw total energy
-29.5960
eV

Electronic Structure

Indirect band gap
1.1332
eV
Direct band gap
1.3872
eV
DOS at Fermi level
-0.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1880_spg1

Decomposition

SbH3 TbH3

Computed at

2025-06-26 22:53:37

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: agm079375475).

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 agm079375475
data_agm079375475
_cell_length_a     5.16577
_cell_length_b     5.26522
_cell_length_c     5.32953
_cell_angle_alpha  66.38618
_cell_angle_beta   70.36553
_cell_angle_gamma  47.15971
_cell_volume       96.95216
_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 0.14953 0.32681 0.29145 1.00000
  Sb1 Sb 0.95463 0.09549 0.95309 1.00000
  H1 H 0.48315 0.44619 0.94141 1.00000
  H2 H 0.23204 0.61024 0.49227 1.00000
  H3 H 0.15883 0.53002 0.62142 1.00000
  H4 H 0.64955 0.02325 0.51526 1.00000
  H5 H 0.57343 0.75263 0.30007 1.00000
  H6 H 0.54886 0.96536 0.63503 1.00000
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