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TbS3Br5

Alexandria ALEX

Alex-ID: agm072395769 · Space group: P1 (#1)

Basic Information

Formula
TbS3Br5
Alex-ID
agm072395769
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
335.16
ų
Cell a
4.2992
Å
Cell b
7.4572
Å
Cell c
12.5389
Å
α angle
100.82
°
β angle
121.89
°
γ angle
85.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbS3Br5
Tb
1.00 · 11.1%
S
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-1.0191
eV/atom
Corrected total energy
-34.5507
eV
Raw total energy
-32.5603
eV

Electronic Structure

Indirect band gap
1.9642
eV
Direct band gap
1.9719
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1273_spg1

Decomposition

S5Br2 SBr TbBr3

Computed at

2024-09-26 02:08:37.898851

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: agm072395769).

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 agm072395769
data_agm072395769
_cell_length_a     4.29920
_cell_length_b     7.45723
_cell_length_c     12.53895
_cell_angle_alpha  100.82025
_cell_angle_beta   121.88584
_cell_angle_gamma  85.56614
_cell_volume       335.15584
_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 0.78657 0.88328 0.01093 1.00000
  S1 S 0.63391 0.40595 0.44641 1.00000
  S2 S 0.96553 0.19788 0.40947 1.00000
  S3 S 0.48315 0.26773 0.54579 1.00000
  Br1 Br 0.02470 0.66125 0.59554 1.00000
  Br2 Br 0.40420 0.95538 0.74603 1.00000
  Br3 Br 0.18372 0.85312 0.26000 1.00000
  Br4 Br 0.21723 0.63192 0.94214 1.00000
  Br5 Br 0.30099 0.14351 0.04370 1.00000
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