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Tb2Br3

Alexandria ALEX

Alex-ID: agm010194035 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Br3
Alex-ID
agm010194035
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.62
ų
Cell a
9.6730
Å
Cell b
9.6730
Å
Cell c
10.7862
Å
α angle
69.70
°
β angle
69.70
°
γ angle
23.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Br3
Tb
4.00 · 40.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.4801
eV/atom
Corrected total energy
-43.3676
eV
Raw total energy
-43.3676
eV

Electronic Structure

Indirect band gap
0.7139
eV
Direct band gap
0.7298
eV
DOS at Fermi level
-0.4989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_117_spg12

Decomposition

TbBr3 Tb

Computed at

2024-05-03 14:06:12.421866

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: agm010194035).

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 agm010194035
data_agm010194035
_cell_length_a     9.67298
_cell_length_b     9.67298
_cell_length_c     10.78622
_cell_angle_alpha  69.70358
_cell_angle_beta   69.70358
_cell_angle_gamma  23.51938
_cell_volume       376.61518
_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 0.91985 0.91985 0.75515 1.00000
  Tb2 Tb 0.08015 0.08015 0.24485 1.00000
  Tb3 Tb 0.57841 0.57841 0.53423 1.00000
  Tb4 Tb 0.42159 0.42159 0.46577 1.00000
  Br1 Br 0.07286 0.07286 0.74120 1.00000
  Br2 Br 0.92714 0.92714 0.25880 1.00000
  Br3 Br 0.18986 0.18986 0.37066 1.00000
  Br4 Br 0.81014 0.81014 0.62934 1.00000
  Br5 Br 0.63785 0.63785 0.04219 1.00000
  Br6 Br 0.36215 0.36215 0.95781 1.00000
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