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Ta2As2Br

Alexandria ALEX

Alex-ID: agm005407770 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta2As2Br
Alex-ID
agm005407770
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.80
ų
Cell a
6.3773
Å
Cell b
6.3773
Å
Cell c
6.3773
Å
α angle
138.71
°
β angle
138.71
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2As2Br
Ta
2.00 · 40.0%
As
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8987
eV/atom
Formation energy
0.2721
eV/atom
Corrected total energy
-33.3165
eV
Raw total energy
-33.3165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.5215
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

TaAs2 TaAs TaBr5

Computed at

2023-03-17 09:51:34.171317

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: agm005407770).

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 agm005407770
data_agm005407770
_cell_length_a     6.37732
_cell_length_b     6.37732
_cell_length_c     6.37732
_cell_angle_alpha  138.70755
_cell_angle_beta   138.70755
_cell_angle_gamma  59.82106
_cell_volume       111.80260
_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 0.62817 0.62817 0.00000 1.00000
  Ta2 Ta 0.37183 0.37183 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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