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Tb7BiS5

Alexandria ALEX

Alex-ID: agm028735781 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb7BiS5
Alex-ID
agm028735781
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
613.76
ų
Cell a
6.7566
Å
Cell b
6.7566
Å
Cell c
23.6718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7BiS5
Tb
14.00 · 53.8%
Bi
2.00 · 7.7%
S
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.9409
eV/atom
Corrected total energy
-164.3514
eV
Raw total energy
-157.7168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
13.8839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_58_spg1

Decomposition

Tb6S5 Tb5Bi3S TbS

Computed at

2025-03-13 01:39:43

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: agm028735781).

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 agm028735781
data_agm028735781
_cell_length_a     6.75663
_cell_length_b     6.75663
_cell_length_c     23.67181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.39265
_cell_volume       613.76348
_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 0.01441 0.98559 0.75000 1.00000
  Tb2 Tb 0.98559 0.01441 0.25000 1.00000
  Tb3 Tb 0.86322 0.13678 0.53677 1.00000
  Tb4 Tb 0.13678 0.86322 0.46323 1.00000
  Tb5 Tb 0.13678 0.86322 0.03677 1.00000
  Tb6 Tb 0.86322 0.13678 0.96323 1.00000
  Tb7 Tb 0.32442 0.67558 0.67093 1.00000
  Tb8 Tb 0.67558 0.32442 0.32907 1.00000
  Tb9 Tb 0.67558 0.32442 0.17093 1.00000
  Tb10 Tb 0.32442 0.67558 0.82907 1.00000
  Tb11 Tb 0.59214 0.40786 0.61002 1.00000
  Tb12 Tb 0.40786 0.59214 0.38998 1.00000
  Tb13 Tb 0.40786 0.59214 0.11002 1.00000
  Tb14 Tb 0.59214 0.40786 0.88998 1.00000
  Bi1 Bi 0.69956 0.30044 0.75000 1.00000
  Bi2 Bi 0.30044 0.69956 0.25000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.77460 0.22540 0.43071 1.00000
  S3 S 0.22540 0.77460 0.56929 1.00000
  S4 S 0.95659 0.04341 0.86035 1.00000
  S5 S 0.04341 0.95659 0.13965 1.00000
  S6 S 0.50000 0.50000 0.00000 1.00000
  S7 S 0.22540 0.77460 0.93071 1.00000
  S8 S 0.77460 0.22540 0.06929 1.00000
  S9 S 0.04341 0.95659 0.36035 1.00000
  S10 S 0.95659 0.04341 0.63965 1.00000
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