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AlTc4Br

Alexandria ALEX

Alex-ID: agm005484683 · Space group: F-43m (#216)

Basic Information

Formula
AlTc4Br
Alex-ID
agm005484683
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
99.72
ų
Cell a
5.2051
Å
Cell b
5.2051
Å
Cell c
5.2051
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTc4Br
Al
1.00 · 16.7%
Tc
4.00 · 66.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
1.1630
eV/atom
Formation energy
0.7833
eV/atom
Corrected total energy
-42.1828
eV
Raw total energy
-42.1828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0550
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

AlTc2 Tc AlBr3

Computed at

2023-03-18 04:31:22.884936

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: agm005484683).

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 agm005484683
data_agm005484683
_cell_length_a     5.20515
_cell_length_b     5.20515
_cell_length_c     5.20515
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       99.72055
_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
  Al1 Al 0.75000 0.75000 0.75000 1.00000
  Tc1 Tc 0.87713 0.37429 0.37429 1.00000
  Tc2 Tc 0.37429 0.37429 0.87713 1.00000
  Tc3 Tc 0.37429 0.87713 0.37429 1.00000
  Tc4 Tc 0.37429 0.37429 0.37429 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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