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TaAsBr4

Alexandria ALEX

Alex-ID: agm005463113 · Space group: F-43m (#216)

Basic Information

Formula
TaAsBr4
Alex-ID
agm005463113
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
147.48
ų
Cell a
5.9304
Å
Cell b
5.9304
Å
Cell c
5.9304
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaAsBr4
Ta
1.00 · 16.7%
As
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
2.1577
eV/atom
Formation energy
1.3803
eV/atom
Corrected total energy
-14.9118
eV
Raw total energy
-14.9118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6594
Total magnetisation
1.1614
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

TaAs2 As TaBr5

Computed at

2023-03-18 05:47:56.854622

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: agm005463113).

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 agm005463113
data_agm005463113
_cell_length_a     5.93036
_cell_length_b     5.93036
_cell_length_c     5.93036
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       147.47825
_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 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.87313 0.37562 0.37562 1.00000
  Br2 Br 0.37562 0.37562 0.87313 1.00000
  Br3 Br 0.37562 0.87313 0.37562 1.00000
  Br4 Br 0.37562 0.37562 0.37562 1.00000
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