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Ta2BrCl4

Alexandria ALEX

Alex-ID: agm005999435 · Space group: Fdd2 (#43)

Basic Information

Formula
Ta2BrCl4
Alex-ID
agm005999435
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
321.43
ų
Cell a
6.3274
Å
Cell b
6.3274
Å
Cell c
9.1610
Å
α angle
109.56
°
β angle
109.56
°
γ angle
91.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2BrCl4
Cl
8.00 · 57.1%
Br
2.00 · 14.3%
Ta
4.00 · 28.6%

Energy & Stability

Energy above hull
0.4717
eV/atom
Formation energy
-1.0742
eV/atom
Corrected total energy
-75.8252
eV
Raw total energy
-75.8252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
6.5323
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_2718_spg43

Decomposition

Ta2Br5 Ta2Cl5

Computed at

2023-09-08 00:23:48

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: agm005999435).

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 agm005999435
data_agm005999435
_cell_length_a     6.32742
_cell_length_b     6.32739
_cell_length_c     9.16098
_cell_angle_alpha  109.55946
_cell_angle_beta   109.55952
_cell_angle_gamma  91.75219
_cell_volume       321.43048
_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
  Cl1 Cl 0.90717 0.51735 0.69763 1.00000
  Cl2 Cl 0.53812 0.12879 0.90464 1.00000
  Cl3 Cl 0.81974 0.20955 0.30238 1.00000
  Cl4 Cl 0.37879 0.28812 0.40464 1.00000
  Cl5 Cl 0.88347 0.97414 0.59536 1.00000
  Cl6 Cl 0.22415 0.63347 0.09536 1.00000
  Cl7 Cl 0.76736 0.65717 0.19762 1.00000
  Cl8 Cl 0.45954 0.56973 0.80237 1.00000
  Br1 Br 0.33770 0.83770 0.50000 1.00000
  Br2 Br 0.08770 0.08770 0.00000 1.00000
  Ta1 Ta 0.56312 0.94160 0.33159 1.00000
  Ta2 Ta 0.61001 0.23153 0.66841 1.00000
  Ta3 Ta 0.19160 0.31312 0.83159 1.00000
  Ta4 Ta 0.48153 0.36001 0.16841 1.00000
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