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Tc(AuBr3)2

Alexandria ALEX

Alex-ID: agm005759772 · Space group: C2/c (#15)

Basic Information

Formula
Tc(AuBr3)2
Alex-ID
agm005759772
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
677.48
ų
Cell a
6.3705
Å
Cell b
10.3517
Å
Cell c
10.3517
Å
α angle
93.77
°
β angle
94.08
°
γ angle
94.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(AuBr3)2
Tc
2.00 · 11.1%
Au
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.2449
eV/atom
Corrected total energy
-58.3244
eV
Raw total energy
-58.3244
eV

Electronic Structure

Indirect band gap
0.2953
eV
Direct band gap
0.2953
eV
DOS at Fermi level
0.5367
Total magnetisation
6.0156
μB

Additional Information

Prototype ID

AB2C6_848_spg15

Decomposition

AuBr TcBr4

Computed at

2023-07-06 12:59:27.238489

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: agm005759772).

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 agm005759772
data_agm005759772
_cell_length_a     6.37054
_cell_length_b     10.35168
_cell_length_c     10.35168
_cell_angle_alpha  93.77000
_cell_angle_beta   94.07807
_cell_angle_gamma  94.07807
_cell_volume       677.47544
_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
  Tc1 Tc 0.25000 0.92827 0.07173 1.00000
  Tc2 Tc 0.75000 0.07173 0.92827 1.00000
  Au1 Au 0.21123 0.39040 0.38968 1.00000
  Au2 Au 0.28877 0.61032 0.60960 1.00000
  Au3 Au 0.78877 0.60960 0.61032 1.00000
  Au4 Au 0.71123 0.38968 0.39040 1.00000
  Br1 Br 0.45821 0.25743 0.50589 1.00000
  Br2 Br 0.04179 0.49411 0.74257 1.00000
  Br3 Br 0.54179 0.74257 0.49411 1.00000
  Br4 Br 0.95821 0.50589 0.25743 1.00000
  Br5 Br 0.86972 0.07266 0.71132 1.00000
  Br6 Br 0.63028 0.28868 0.92734 1.00000
  Br7 Br 0.13028 0.92734 0.28868 1.00000
  Br8 Br 0.36972 0.71132 0.07266 1.00000
  Br9 Br 0.10176 0.15862 0.04572 1.00000
  Br10 Br 0.39824 0.95428 0.84138 1.00000
  Br11 Br 0.89824 0.84138 0.95428 1.00000
  Br12 Br 0.60176 0.04572 0.15862 1.00000
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