Navigation

HEAS Data Platform · Materials Science Database

TaBr

Alexandria ALEX

Alex-ID: agm004449697 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
TaBr
Alex-ID
agm004449697
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
362.01
ų
Cell a
7.1270
Å
Cell b
7.1270
Å
Cell c
7.1270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBr
Ta
6.00 · 50.0%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
2.2257
eV/atom
Formation energy
1.6052
eV/atom
Corrected total energy
-61.8911
eV
Raw total energy
-61.8911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

Ta3Br7 Ta

Computed at

2022-05-29 14:33:02.227139

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: agm004449697).

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 agm004449697
data_agm004449697
_cell_length_a     7.12702
_cell_length_b     7.12702
_cell_length_c     7.12702
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.01349
_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 0.25000 0.00000 0.50000 1.00000
  Ta2 Ta 0.75000 0.00000 0.50000 1.00000
  Ta3 Ta 0.00000 0.50000 0.25000 1.00000
  Ta4 Ta 0.00000 0.50000 0.75000 1.00000
  Ta5 Ta 0.50000 0.25000 0.00000 1.00000
  Ta6 Ta 0.50000 0.75000 0.00000 1.00000
  Br1 Br 0.25000 0.50000 0.00000 1.00000
  Br2 Br 0.75000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.00000 0.25000 1.00000
  Br4 Br 0.50000 0.00000 0.75000 1.00000
  Br5 Br 0.00000 0.25000 0.50000 1.00000
  Br6 Br 0.00000 0.75000 0.50000 1.00000
Get direct link