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TaBr

Alexandria ALEX

Alex-ID: agm004449688 · Space group: I-43m (#217)

Basic Information

Formula
TaBr
Alex-ID
agm004449688
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
639.64
ų
Cell a
8.6161
Å
Cell b
8.6161
Å
Cell c
8.6161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBr
Ta
8.00 · 50.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
1.2454
eV/atom
Formation energy
0.6249
eV/atom
Corrected total energy
-98.2050
eV
Raw total energy
-98.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
7.0696
Total magnetisation
7.1868
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Ta3Br7 Ta

Computed at

2022-05-29 14:33:40.654041

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: agm004449688).

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 agm004449688
data_agm004449688
_cell_length_a     8.61612
_cell_length_b     8.61612
_cell_length_c     8.61612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       639.63905
_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 0.39300 0.39300 0.39300 1.00000
  Ta2 Ta 0.39300 0.60700 0.60700 1.00000
  Ta3 Ta 0.60700 0.39300 0.60700 1.00000
  Ta4 Ta 0.60700 0.60700 0.39300 1.00000
  Ta5 Ta 0.89300 0.89300 0.89300 1.00000
  Ta6 Ta 0.89300 0.10700 0.10700 1.00000
  Ta7 Ta 0.10700 0.89300 0.10700 1.00000
  Ta8 Ta 0.10700 0.10700 0.89300 1.00000
  Br1 Br 0.20699 0.20699 0.20699 1.00000
  Br2 Br 0.20699 0.79301 0.79301 1.00000
  Br3 Br 0.79301 0.20699 0.79301 1.00000
  Br4 Br 0.79301 0.79301 0.20699 1.00000
  Br5 Br 0.70699 0.70699 0.70699 1.00000
  Br6 Br 0.70699 0.29301 0.29301 1.00000
  Br7 Br 0.29301 0.70699 0.29301 1.00000
  Br8 Br 0.29301 0.29301 0.70699 1.00000
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