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Tb10Si3Sb3H

Alexandria ALEX

Alex-ID: agm073031908 · Space group: P31m (#157)

Basic Information

Formula
Tb10Si3Sb3H
Alex-ID
agm073031908
Elements
4
Sites
17
Space group
P31m (#157)
Crystal system
trigonal
Volume
420.56
ų
Cell a
8.7703
Å
Cell b
8.7703
Å
Cell c
6.3135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb10Si3Sb3H
Tb
10.00 · 58.8%
Si
3.00 · 17.6%
Sb
3.00 · 17.6%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.7957
eV/atom
Corrected total energy
-91.7263
eV
Raw total energy
-91.7263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9844
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB3C3D10_16_spg157

Decomposition

Tb10Si6H Tb5(SiSb)2 Tb5Sb3 TbH2

Computed at

2024-10-29 03:29:42

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: agm073031908).

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 agm073031908
data_agm073031908
_cell_length_a     8.77034
_cell_length_b     8.77034
_cell_length_c     6.31349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       420.56419
_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 0.00000 0.24578 0.00151 1.00000
  Tb2 Tb 0.75422 0.75422 0.00151 1.00000
  Tb3 Tb 0.24578 0.00000 0.00151 1.00000
  Tb4 Tb 0.00000 0.75088 0.49753 1.00000
  Tb5 Tb 0.24912 0.24912 0.49753 1.00000
  Tb6 Tb 0.75088 0.00000 0.49753 1.00000
  Tb7 Tb 0.33333 0.66667 0.25789 1.00000
  Tb8 Tb 0.66667 0.33333 0.25789 1.00000
  Tb9 Tb 0.33333 0.66667 0.73955 1.00000
  Tb10 Tb 0.66667 0.33333 0.73955 1.00000
  Si1 Si 0.00000 0.38582 0.49838 1.00000
  Si2 Si 0.61418 0.61418 0.49838 1.00000
  Si3 Si 0.38582 0.00000 0.49838 1.00000
  Sb1 Sb 0.00000 0.60706 0.99913 1.00000
  Sb2 Sb 0.39294 0.39294 0.99913 1.00000
  Sb3 Sb 0.60706 0.00000 0.99913 1.00000
  H1 H 0.00000 0.00000 0.76548 1.00000
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