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Li4TbBr8

Alexandria ALEX

Alex-ID: agm097635588 · Space group: P1 (#1)

Basic Information

Formula
Li4TbBr8
Alex-ID
agm097635588
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
404.50
ų
Cell a
7.8861
Å
Cell b
8.0069
Å
Cell c
7.6950
Å
α angle
58.43
°
β angle
83.53
°
γ angle
77.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TbBr8
Li
4.00 · 30.8%
Tb
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-1.4414
eV/atom
Corrected total energy
-44.4094
eV
Raw total energy
-44.4094
eV

Electronic Structure

Indirect band gap
0.6298
eV
Direct band gap
0.7239
eV
DOS at Fermi level
-0.2129
Total magnetisation
0.9715
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

TbBr3 Br LiBr

Computed at

2025-06-22 01:25:17

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: agm097635588).

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 agm097635588
data_agm097635588
_cell_length_a     7.88614
_cell_length_b     8.00686
_cell_length_c     7.69502
_cell_angle_alpha  58.42818
_cell_angle_beta   83.53425
_cell_angle_gamma  77.72008
_cell_volume       404.49766
_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
  Li1 Li 0.07209 0.13736 0.86401 1.00000
  Li2 Li 0.12787 0.48980 0.14680 1.00000
  Li3 Li 0.76420 0.47209 0.44087 1.00000
  Li4 Li 0.83360 0.05663 0.42259 1.00000
  Tb1 Tb 0.54392 0.99655 0.00063 1.00000
  Br1 Br 0.27542 0.79417 0.03912 1.00000
  Br2 Br 0.26632 0.31213 0.94630 1.00000
  Br3 Br 0.04902 0.21175 0.49663 1.00000
  Br4 Br 0.52652 0.77684 0.44313 1.00000
  Br5 Br 0.56940 0.19715 0.57245 1.00000
  Br6 Br 0.89071 0.68716 0.54644 1.00000
  Br7 Br 0.79878 0.67478 0.04742 1.00000
  Br8 Br 0.78215 0.19360 0.03361 1.00000
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