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TbSb2H

Alexandria ALEX

Alex-ID: agm007498984 · Space group: P2_1/m (#11)

Basic Information

Formula
TbSb2H
Alex-ID
agm007498984
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
203.53
ų
Cell a
3.8936
Å
Cell b
6.4072
Å
Cell c
8.5103
Å
α angle
73.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSb2H
Tb
2.00 · 25.0%
Sb
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1035
eV/atom
Formation energy
-0.5160
eV/atom
Corrected total energy
-36.3620
eV
Raw total energy
-36.3620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2685
eV
DOS at Fermi level
1.1057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7678_spg12

Decomposition

Tb2Sb5 TbH3 Sb

Computed at

2024-03-16 23:17:40.415000

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: agm007498984).

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 agm007498984
data_agm007498984
_cell_length_a     3.89363
_cell_length_b     6.40717
_cell_length_c     8.51030
_cell_angle_alpha  73.46779
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.53061
_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 0.25000 0.42557 0.83818 1.00000
  Tb2 Tb 0.75000 0.57443 0.16182 1.00000
  Sb1 Sb 0.75000 0.65957 0.51655 1.00000
  Sb2 Sb 0.25000 0.34043 0.48345 1.00000
  Sb3 Sb 0.75000 0.00231 0.87087 1.00000
  Sb4 Sb 0.25000 0.99769 0.12913 1.00000
  H1 H 0.25000 0.54796 0.05355 1.00000
  H2 H 0.75000 0.45204 0.94645 1.00000
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