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Tb3ReBr3

Alexandria ALEX

Alex-ID: agm044972728 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb3ReBr3
Alex-ID
agm044972728
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
412.69
ų
Cell a
4.0649
Å
Cell b
8.8082
Å
Cell c
12.0855
Å
α angle
72.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ReBr3
Tb
6.00 · 42.9%
Re
2.00 · 14.3%
Br
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-1.1006
eV/atom
Corrected total energy
-78.1354
eV
Raw total energy
-78.1354
eV

Electronic Structure

Indirect band gap
0.0812
eV
Direct band gap
0.2772
eV
DOS at Fermi level
3.9000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_210_spg11

Decomposition

Tb TbRe2 TbBr3

Computed at

2024-09-25 19:16:16.574921

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: agm044972728).

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 agm044972728
data_agm044972728
_cell_length_a     4.06488
_cell_length_b     8.80821
_cell_length_c     12.08547
_cell_angle_alpha  72.50416
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.69489
_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 0.75000 0.24675 0.84520 1.00000
  Tb2 Tb 0.25000 0.75325 0.15480 1.00000
  Tb3 Tb 0.75000 0.78768 0.88997 1.00000
  Tb4 Tb 0.25000 0.21232 0.11003 1.00000
  Tb5 Tb 0.75000 0.93375 0.32904 1.00000
  Tb6 Tb 0.25000 0.06625 0.67096 1.00000
  Re1 Re 0.75000 0.99982 0.07124 1.00000
  Re2 Re 0.25000 0.00018 0.92876 1.00000
  Br1 Br 0.75000 0.48981 0.13751 1.00000
  Br2 Br 0.25000 0.51019 0.86249 1.00000
  Br3 Br 0.75000 0.85099 0.62562 1.00000
  Br4 Br 0.25000 0.14901 0.37438 1.00000
  Br5 Br 0.75000 0.31519 0.59074 1.00000
  Br6 Br 0.25000 0.68481 0.40926 1.00000
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