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TaBr2

Alexandria ALEX

Alex-ID: agm005456648 · Space group: Cmmm (#65)

Basic Information

Formula
TaBr2
Alex-ID
agm005456648
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
171.87
ų
Cell a
8.2319
Å
Cell b
8.2319
Å
Cell c
6.5410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.18
°

Composition

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

Energy & Stability

Energy above hull
0.6204
eV/atom
Formation energy
-0.2070
eV/atom
Corrected total energy
-31.6386
eV
Raw total energy
-31.6386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1457
eV
DOS at Fermi level
2.6355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1272_spg65

Decomposition

Ta3Br7 Ta

Computed at

2023-03-19 06:16:11.580148

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: agm005456648).

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 agm005456648
data_agm005456648
_cell_length_a     8.23192
_cell_length_b     8.23192
_cell_length_c     6.54097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.18463
_cell_volume       171.87407
_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 0.99993 0.00007 0.75000 1.00000
  Ta2 Ta 0.00007 0.99993 0.25000 1.00000
  Br1 Br 0.62473 0.37527 0.75000 1.00000
  Br2 Br 0.37512 0.62488 0.75000 1.00000
  Br3 Br 0.37527 0.62473 0.25000 1.00000
  Br4 Br 0.62488 0.37512 0.25000 1.00000
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