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Tb10(BiSb)3

Alexandria ALEX

Alex-ID: agm005671167 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tb10(BiSb)3
Alex-ID
agm005671167
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
459.34
ų
Cell a
6.3728
Å
Cell b
9.1230
Å
Cell c
9.1230
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb10(BiSb)3
Tb
10.00 · 62.5%
Bi
3.00 · 18.8%
Sb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.8205
eV/atom
Corrected total energy
-83.4613
eV
Raw total energy
-83.4613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.4443
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Tb5Bi3 Tb5Sb3

Computed at

2023-06-19 14:56:38.943622

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: agm005671167).

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 agm005671167
data_agm005671167
_cell_length_a     6.37280
_cell_length_b     9.12300
_cell_length_c     9.12300
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.34160
_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 0.24597 0.66667 0.33333 1.00000
  Tb2 Tb 0.24597 0.33333 0.66667 1.00000
  Tb3 Tb 0.75403 0.33333 0.66667 1.00000
  Tb4 Tb 0.75403 0.66667 0.33333 1.00000
  Tb5 Tb 0.50000 1.00000 0.75468 1.00000
  Tb6 Tb 0.50000 0.75468 1.00000 1.00000
  Tb7 Tb 0.50000 0.24532 0.24532 1.00000
  Tb8 Tb 0.00000 0.00000 0.24617 1.00000
  Tb9 Tb 0.00000 0.24617 0.00000 1.00000
  Tb10 Tb 0.00000 0.75383 0.75383 1.00000
  Bi1 Bi 0.50000 1.00000 0.39017 1.00000
  Bi2 Bi 0.50000 0.39017 1.00000 1.00000
  Bi3 Bi 0.50000 0.60983 0.60983 1.00000
  Sb1 Sb 0.00000 0.00000 0.61267 1.00000
  Sb2 Sb 0.00000 0.61267 0.00000 1.00000
  Sb3 Sb 0.00000 0.38733 0.38733 1.00000
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