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TaTlBr5

Alexandria ALEX

Alex-ID: agm005752996 · Space group: C2/c (#15)

Basic Information

Formula
TaTlBr5
Alex-ID
agm005752996
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
567.79
ų
Cell a
8.6085
Å
Cell b
8.6085
Å
Cell c
10.0385
Å
α angle
71.74
°
β angle
71.74
°
γ angle
54.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTlBr5
Ta
2.00 · 14.3%
Tl
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.7950
eV/atom
Corrected total energy
-56.2960
eV
Raw total energy
-56.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
9.3252
Total magnetisation
2.0021
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

Ta3Tl2Br9 TaTlBr6 TlBr

Computed at

2023-07-13 21:13:28.813136

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: agm005752996).

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 agm005752996
data_agm005752996
_cell_length_a     8.60850
_cell_length_b     8.60850
_cell_length_c     10.03850
_cell_angle_alpha  71.74450
_cell_angle_beta   71.74450
_cell_angle_gamma  54.64985
_cell_volume       567.79123
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.44669 0.55331 0.75000 1.00000
  Tl2 Tl 0.55331 0.44669 0.25000 1.00000
  Br1 Br 0.34618 0.90883 0.88360 1.00000
  Br2 Br 0.34719 0.90478 0.47981 1.00000
  Br3 Br 0.90883 0.34618 0.38360 1.00000
  Br4 Br 0.89364 0.10636 0.75000 1.00000
  Br5 Br 0.09522 0.65281 0.02019 1.00000
  Br6 Br 0.90478 0.34719 0.97981 1.00000
  Br7 Br 0.10636 0.89364 0.25000 1.00000
  Br8 Br 0.09117 0.65382 0.61640 1.00000
  Br9 Br 0.65281 0.09522 0.52019 1.00000
  Br10 Br 0.65382 0.09117 0.11640 1.00000
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