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TbBr4

Alexandria ALEX

Alex-ID: agm002201610 · Space group: P2/c (#13)

Basic Information

Formula
TbBr4
Alex-ID
agm002201610
Elements
2
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
354.96
ų
Cell a
7.7725
Å
Cell b
6.4474
Å
Cell c
7.8104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbBr4
Tb
2.00 · 20.0%
Br
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-1.3505
eV/atom
Corrected total energy
-36.1524
eV
Raw total energy
-36.1524
eV

Electronic Structure

Indirect band gap
0.4180
eV
Direct band gap
0.5023
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_85_spg13

Decomposition

TbBr3 Br

Computed at

2018-07-09 10:18:47

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: agm002201610).

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 agm002201610
data_agm002201610
_cell_length_a     7.77254
_cell_length_b     6.44743
_cell_length_c     7.81040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.92071
_cell_volume       354.95871
_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 0.00000 0.85923 1.00000
  Tb2 Tb 0.25000 0.00000 0.14077 1.00000
  Br1 Br 0.12386 0.75341 0.45378 1.00000
  Br2 Br 0.52544 0.25548 0.90162 1.00000
  Br3 Br 0.47456 0.74452 0.09838 1.00000
  Br4 Br 0.87614 0.24659 0.54622 1.00000
  Br5 Br 0.97456 0.74452 0.90162 1.00000
  Br6 Br 0.62386 0.75341 0.54622 1.00000
  Br7 Br 0.37614 0.24659 0.45378 1.00000
  Br8 Br 0.02544 0.25548 0.09838 1.00000
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