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Tb2Tl5Br12

Alexandria ALEX

Alex-ID: agm005646919 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Tl5Br12
Alex-ID
agm005646919
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
742.19
ų
Cell a
8.4404
Å
Cell b
9.9097
Å
Cell c
10.3980
Å
α angle
107.50
°
β angle
90.00
°
γ angle
115.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tl5Br12
Tb
2.00 · 10.5%
Tl
5.00 · 26.3%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-1.2178
eV/atom
Corrected total energy
-64.3078
eV
Raw total energy
-64.3078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.6965
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

A2B5C12_164_spg12

Decomposition

TlBr2 Tb(TlBr2)3 TbBr3

Computed at

2023-06-23 02:19:37.391491

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: agm005646919).

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 agm005646919
data_agm005646919
_cell_length_a     8.44043
_cell_length_b     9.90968
_cell_length_c     10.39804
_cell_angle_alpha  107.49746
_cell_angle_beta   89.99999
_cell_angle_gamma  115.20560
_cell_volume       742.18521
_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 0.74765 0.00000 1.00000 1.00000
  Tb2 Tb 0.25235 1.00000 0.00000 1.00000
  Tl1 Tl 0.28226 0.56451 0.62426 1.00000
  Tl2 Tl 0.31368 0.62737 0.18563 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68632 0.37263 0.81437 1.00000
  Tl5 Tl 0.71774 0.43549 0.37574 1.00000
  Br1 Br 0.00349 0.00698 0.18469 1.00000
  Br2 Br 0.10080 0.67390 0.91618 1.00000
  Br3 Br 0.57310 0.67390 0.91618 1.00000
  Br4 Br 0.11140 0.73892 0.44390 1.00000
  Br5 Br 0.62752 0.73892 0.44390 1.00000
  Br6 Br 0.49397 0.98793 0.80766 1.00000
  Br7 Br 0.50603 0.01207 0.19234 1.00000
  Br8 Br 0.88860 0.26108 0.55610 1.00000
  Br9 Br 0.37248 0.26108 0.55610 1.00000
  Br10 Br 0.89920 0.32610 0.08382 1.00000
  Br11 Br 0.42690 0.32610 0.08382 1.00000
  Br12 Br 0.99651 0.99302 0.81531 1.00000
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