Navigation

HEAS Data Platform · Materials Science Database

Tb4Sb2H

Alexandria ALEX

Alex-ID: agm003447652 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb4Sb2H
Alex-ID
agm003447652
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
348.49
ų
Cell a
6.4010
Å
Cell b
6.3978
Å
Cell c
8.9482
Å
α angle
90.00
°
β angle
108.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sb2H
Tb
8.00 · 57.1%
Sb
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.7883
eV/atom
Corrected total energy
-71.0633
eV
Raw total energy
-71.0633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9933
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1015_spg11

Decomposition

Tb5Sb3 Tb TbH2

Computed at

2022-02-17 17:37:12.717490

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: agm003447652).

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 agm003447652
data_agm003447652
_cell_length_a     6.40099
_cell_length_b     6.39776
_cell_length_c     8.94817
_cell_angle_alpha  90.00000
_cell_angle_beta   108.01142
_cell_angle_gamma  90.00000
_cell_volume       348.48781
_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 0.53048 0.50256 0.29772 1.00000
  Tb2 Tb 0.14445 0.75000 0.94049 1.00000
  Tb3 Tb 0.85555 0.25000 0.05951 1.00000
  Tb4 Tb 0.53048 0.99744 0.29772 1.00000
  Tb5 Tb 0.93277 0.25000 0.65074 1.00000
  Tb6 Tb 0.46952 0.00256 0.70228 1.00000
  Tb7 Tb 0.46952 0.49744 0.70228 1.00000
  Tb8 Tb 0.06723 0.75000 0.34926 1.00000
  Sb1 Sb 0.69770 0.75000 0.03018 1.00000
  Sb2 Sb 0.30230 0.25000 0.96982 1.00000
  Sb3 Sb 0.16599 0.25000 0.39968 1.00000
  Sb4 Sb 0.83401 0.75000 0.60032 1.00000
  H1 H 0.28482 0.75000 0.19984 1.00000
  H2 H 0.71518 0.25000 0.80016 1.00000
Get direct link