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TaBr2

Alexandria ALEX

Alex-ID: agm005469977 · Space group: I4/mcm (#140)

Basic Information

Formula
TaBr2
Alex-ID
agm005469977
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
133.58
ų
Cell a
5.6126
Å
Cell b
5.6126
Å
Cell c
5.6126
Å
α angle
105.20
°
β angle
105.20
°
γ angle
118.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBr2
Ta
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
1.0033
eV/atom
Formation energy
0.1760
eV/atom
Corrected total energy
-29.3408
eV
Raw total energy
-29.3408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3127
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Ta3Br7 Ta

Computed at

2023-03-19 05:54:01.153933

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: agm005469977).

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 agm005469977
data_agm005469977
_cell_length_a     5.61258
_cell_length_b     5.61258
_cell_length_c     5.61258
_cell_angle_alpha  105.19703
_cell_angle_beta   105.19703
_cell_angle_gamma  118.40634
_cell_volume       133.58478
_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 0.75000 0.75000 0.00000 1.00000
  Ta2 Ta 0.25000 0.25000 0.00000 1.00000
  Br1 Br 0.17510 0.32490 0.50000 1.00000
  Br2 Br 0.82490 0.67510 0.50000 1.00000
  Br3 Br 0.67510 0.17510 0.85021 1.00000
  Br4 Br 0.32490 0.82490 0.14979 1.00000
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