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Ta4ReBr

Alexandria ALEX

Alex-ID: agm005457642 · Space group: F-43m (#216)

Basic Information

Formula
Ta4ReBr
Alex-ID
agm005457642
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
113.76
ų
Cell a
5.4388
Å
Cell b
5.4388
Å
Cell c
5.4388
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4ReBr
Ta
4.00 · 66.7%
Re
1.00 · 16.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
1.2913
eV/atom
Formation energy
0.9104
eV/atom
Corrected total energy
-56.0689
eV
Raw total energy
-56.0689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2210
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta4Re Ta3Br7 Ta2Re

Computed at

2023-03-19 06:16:41.107674

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: agm005457642).

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 agm005457642
data_agm005457642
_cell_length_a     5.43879
_cell_length_b     5.43879
_cell_length_c     5.43879
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       113.76057
_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 0.87705 0.37432 0.37432 1.00000
  Ta2 Ta 0.37432 0.37432 0.87705 1.00000
  Ta3 Ta 0.37432 0.87705 0.37432 1.00000
  Ta4 Ta 0.37432 0.37432 0.37432 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75000 0.75000 0.75000 1.00000
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