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TbBr5

Alexandria ALEX

Alex-ID: agm010177572 · Space group: P-1 (#2)

Basic Information

Formula
TbBr5
Alex-ID
agm010177572
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
542.74
ų
Cell a
7.2605
Å
Cell b
8.4528
Å
Cell c
11.1361
Å
α angle
89.44
°
β angle
107.32
°
γ angle
122.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBr5
Tb
2.00 · 16.7%
Br
10.00 · 83.3%

Energy & Stability

Energy above hull
0.2414
eV/atom
Formation energy
-1.0178
eV/atom
Corrected total energy
-38.2073
eV
Raw total energy
-38.2073
eV

Electronic Structure

Indirect band gap
0.3461
eV
Direct band gap
0.4524
eV
DOS at Fermi level
0.3577
Total magnetisation
4.0350
μB

Additional Information

Prototype ID

AB5_1348_spg2

Decomposition

TbBr3 Br

Computed at

2024-03-10 06:01:26.924131

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: agm010177572).

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 agm010177572
data_agm010177572
_cell_length_a     7.26052
_cell_length_b     8.45280
_cell_length_c     11.13609
_cell_angle_alpha  89.43825
_cell_angle_beta   107.32228
_cell_angle_gamma  122.18441
_cell_volume       542.74345
_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 0.11436 0.96685 0.19011 1.00000
  Tb2 Tb 0.88564 0.03315 0.80989 1.00000
  Br1 Br 0.46314 0.24907 0.40259 1.00000
  Br2 Br 0.53686 0.75093 0.59741 1.00000
  Br3 Br 0.69096 0.81124 0.98431 1.00000
  Br4 Br 0.30904 0.18876 0.01569 1.00000
  Br5 Br 0.69302 0.24097 0.82720 1.00000
  Br6 Br 0.30698 0.75903 0.17280 1.00000
  Br7 Br 0.01720 0.86207 0.67030 1.00000
  Br8 Br 0.98280 0.13793 0.32970 1.00000
  Br9 Br 0.03673 0.36121 0.70196 1.00000
  Br10 Br 0.96327 0.63879 0.29804 1.00000
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