Navigation

HEAS Data Platform · Materials Science Database

Tc(Au4F3)2

Alexandria ALEX

Alex-ID: agm072409591 · Space group: C2/m (#12)

Basic Information

Formula
Tc(Au4F3)2
Alex-ID
agm072409591
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.85
ų
Cell a
4.9839
Å
Cell b
4.9770
Å
Cell c
12.1075
Å
α angle
82.29
°
β angle
93.89
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(Au4F3)2
Tc
1.00 · 6.7%
Au
8.00 · 53.3%
F
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-1.0320
eV/atom
Corrected total energy
-60.5886
eV
Raw total energy
-60.5886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.3033
Total magnetisation
2.0056
μB

Additional Information

Prototype ID

AB6C8_615_spg148

Decomposition

TcF6 Au

Computed at

2024-10-06 04:27:07.244650

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: agm072409591).

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 agm072409591
data_agm072409591
_cell_length_a     4.98385
_cell_length_b     4.97699
_cell_length_c     12.10755
_cell_angle_alpha  82.29074
_cell_angle_beta   93.89489
_cell_angle_gamma  119.95681
_cell_volume       257.84830
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.33346 0.16679 0.49999 1.00000
  Au2 Au 0.66654 0.83321 0.50001 1.00000
  Au3 Au 0.66723 0.55310 0.30748 1.00000
  Au4 Au 0.99826 0.22251 0.30649 1.00000
  Au5 Au 0.32919 0.88390 0.30773 1.00000
  Au6 Au 0.33277 0.44690 0.69252 1.00000
  Au7 Au 0.00174 0.77749 0.69351 1.00000
  Au8 Au 0.67081 0.11610 0.69227 1.00000
  F1 F 0.00059 0.27874 0.09547 1.00000
  F2 F 0.69334 0.66125 0.09618 1.00000
  F3 F 0.30730 0.96801 0.09592 1.00000
  F4 F 0.99941 0.72126 0.90453 1.00000
  F5 F 0.30666 0.33875 0.90382 1.00000
  F6 F 0.69270 0.03199 0.90408 1.00000
Get direct link