Navigation

HEAS Data Platform · Materials Science Database

TbSm5Sb6

Alexandria ALEX

Alex-ID: agm034339986 · Space group: C2/m (#12)

Basic Information

Formula
TbSm5Sb6
Alex-ID
agm034339986
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.13
ų
Cell a
9.9661
Å
Cell b
9.9661
Å
Cell c
8.9201
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm5Sb6
Tb
1.00 · 8.3%
Sm
5.00 · 41.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.1706
eV/atom
Corrected total energy
-67.0312
eV
Raw total energy
-67.0312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.5317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TbSm3Sb4 SmSb

Computed at

2025-01-06 23:19:28

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: agm034339986).

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 agm034339986
data_agm034339986
_cell_length_a     9.96611
_cell_length_b     9.96611
_cell_length_c     8.92009
_cell_angle_alpha  77.06542
_cell_angle_beta   102.93458
_cell_angle_gamma  154.13812
_cell_volume       376.13403
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83289 0.16711 0.66639 1.00000
  Sm3 Sm 0.16711 0.83289 0.33361 1.00000
  Sm4 Sm 0.83366 0.16634 0.16707 1.00000
  Sm5 Sm 0.16634 0.83366 0.83293 1.00000
  Sb1 Sb 0.33456 0.66544 0.41740 1.00000
  Sb2 Sb 0.66675 0.33325 0.08331 1.00000
  Sb3 Sb 0.66544 0.33456 0.58260 1.00000
  Sb4 Sb 0.99971 0.00029 0.74680 1.00000
  Sb5 Sb 0.00029 0.99971 0.25320 1.00000
  Sb6 Sb 0.33325 0.66675 0.91669 1.00000
Get direct link