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Tb(Br3Cl4)2

Alexandria ALEX

Alex-ID: agm072140537 · Space group: P-1 (#2)

Basic Information

Formula
Tb(Br3Cl4)2
Alex-ID
agm072140537
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
631.50
ų
Cell a
7.7266
Å
Cell b
9.2078
Å
Cell c
9.6108
Å
α angle
108.00
°
β angle
98.07
°
γ angle
98.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Br3Cl4)2
Tb
1.00 · 6.7%
Br
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.8030
eV/atom
Corrected total energy
-36.7459
eV
Raw total energy
-36.7459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.7557
Total magnetisation
0.0670
μB

Additional Information

Prototype ID

AB6C8_821_spg2

Decomposition

BrCl Br TbCl3

Computed at

2024-10-05 19:05:08.713481

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: agm072140537).

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 agm072140537
data_agm072140537
_cell_length_a     7.72659
_cell_length_b     9.20783
_cell_length_c     9.61079
_cell_angle_alpha  107.99903
_cell_angle_beta   98.06855
_cell_angle_gamma  98.06275
_cell_volume       631.50046
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.49866 0.32753 0.65074 1.00000
  Br2 Br 0.17842 0.36955 0.56165 1.00000
  Br3 Br 0.18228 0.65629 0.66961 1.00000
  Br4 Br 0.50134 0.67247 0.34926 1.00000
  Br5 Br 0.82158 0.63045 0.43835 1.00000
  Br6 Br 0.81772 0.34371 0.33039 1.00000
  Cl1 Cl 0.99384 0.27368 0.95433 1.00000
  Cl2 Cl 0.00616 0.72632 0.04567 1.00000
  Cl3 Cl 0.18550 0.93225 0.76869 1.00000
  Cl4 Cl 0.70799 0.29166 0.83097 1.00000
  Cl5 Cl 0.28722 0.17750 0.16991 1.00000
  Cl6 Cl 0.81450 0.06775 0.23131 1.00000
  Cl7 Cl 0.29201 0.70834 0.16903 1.00000
  Cl8 Cl 0.71278 0.82250 0.83009 1.00000
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