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CuTc2F8

Alexandria ALEX

Alex-ID: agm005996726 · Space group: P-1 (#2)

Basic Information

Formula
CuTc2F8
Alex-ID
agm005996726
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.27
ų
Cell a
4.3905
Å
Cell b
5.9847
Å
Cell c
7.2181
Å
α angle
128.79
°
β angle
90.56
°
γ angle
96.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTc2F8
Tc
2.00 · 18.2%
Cu
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-2.0147
eV/atom
Corrected total energy
-58.4179
eV
Raw total energy
-58.4179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
3.7531
Total magnetisation
5.0001
μB

Additional Information

Prototype ID

AB2C8_1585_spg12

Decomposition

CuTcF6 TcF4 Tc

Computed at

2023-10-15 20:31:20.545669

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: agm005996726).

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 agm005996726
data_agm005996726
_cell_length_a     4.39053
_cell_length_b     5.98470
_cell_length_c     7.21807
_cell_angle_alpha  128.78538
_cell_angle_beta   90.55537
_cell_angle_gamma  96.14362
_cell_volume       146.26979
_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 0.23486 0.24671 0.62119 1.00000
  Tc2 Tc 0.76514 0.75329 0.37879 1.00000
  Cu1 Cu 0.00000 0.00000 0.99999 1.00000
  F1 F 0.27941 0.78859 0.39634 1.00000
  F2 F 0.72059 0.21141 0.60362 1.00000
  F3 F 0.75888 0.75296 0.11032 1.00000
  F4 F 0.23861 0.22160 0.33695 1.00000
  F5 F 0.24028 0.66692 0.82861 1.00000
  F6 F 0.24111 0.24705 0.88967 1.00000
  F7 F 0.76139 0.77839 0.66303 1.00000
  F8 F 0.75972 0.33308 0.17138 1.00000
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