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Tc(AuF4)2

Alexandria ALEX

Alex-ID: agm006001002 · Space group: C2/m (#12)

Basic Information

Formula
Tc(AuF4)2
Alex-ID
agm006001002
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.86
ų
Cell a
5.5033
Å
Cell b
5.9112
Å
Cell c
6.4821
Å
α angle
84.53
°
β angle
64.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(AuF4)2
Au
2.00 · 18.2%
Tc
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-1.7284
eV/atom
Corrected total energy
-47.2972
eV
Raw total energy
-47.2972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
3.2196
Total magnetisation
1.8717
μB

Additional Information

Prototype ID

AB2C8_471_spg12

Decomposition

Au3F8 TcF6 Au

Computed at

2023-10-17 12:19:16.263417

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: agm006001002).

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 agm006001002
data_agm006001002
_cell_length_a     5.50332
_cell_length_b     5.91116
_cell_length_c     6.48208
_cell_angle_alpha  84.53102
_cell_angle_beta   64.88076
_cell_angle_gamma  89.99999
_cell_volume       189.86492
_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
  Au1 Au 0.75903 0.52829 0.48194 1.00000
  Au2 Au 0.24097 0.47171 0.51806 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  F1 F 0.33916 0.91978 0.79421 1.00000
  F2 F 0.86663 0.91978 0.79421 1.00000
  F3 F 0.66084 0.08022 0.20579 1.00000
  F4 F 0.39475 0.62615 0.21049 1.00000
  F5 F 0.13337 0.08022 0.20579 1.00000
  F6 F 0.92569 0.68027 0.14863 1.00000
  F7 F 0.07431 0.31973 0.85137 1.00000
  F8 F 0.60525 0.37385 0.78951 1.00000
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