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Ta3TeBr7

Alexandria ALEX

Alex-ID: agm002201656 · Space group: P3m1 (#156)

Basic Information

Formula
Ta3TeBr7
Alex-ID
agm002201656
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
332.68
ų
Cell a
7.3473
Å
Cell b
7.2308
Å
Cell c
7.2308
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3TeBr7
Te
1.00 · 9.1%
Br
7.00 · 63.6%
Ta
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.8084
eV/atom
Corrected total energy
-59.3018
eV
Raw total energy
-59.3018
eV

Electronic Structure

Indirect band gap
0.6811
eV
Direct band gap
0.6811
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_0_spg156

Decomposition

Ta2Br5 TaTe2 TaBr5

Computed at

2018-07-14 11:33:40

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: agm002201656).

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 agm002201656
data_agm002201656
_cell_length_a     7.34728
_cell_length_b     7.23076
_cell_length_c     7.23076
_cell_angle_alpha  120.00052
_cell_angle_beta   89.99737
_cell_angle_gamma  90.00263
_cell_volume       332.67736
_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
  Te1 Te 0.79250 0.99999 0.00001 1.00000
  Br1 Br 0.26727 0.33267 0.16637 1.00000
  Br2 Br 0.68846 0.50068 0.49932 1.00000
  Br3 Br 0.26727 0.83363 0.66733 1.00000
  Br4 Br 0.68846 0.99858 0.49932 1.00000
  Br5 Br 0.30784 0.33331 0.66669 1.00000
  Br6 Br 0.26726 0.83363 0.16637 1.00000
  Br7 Br 0.68846 0.50068 0.00142 1.00000
  Ta1 Ta 0.50088 0.72954 0.86480 1.00000
  Ta2 Ta 0.50088 0.13520 0.27046 1.00000
  Ta3 Ta 0.50088 0.13520 0.86480 1.00000
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