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RbTc2F8

Alexandria ALEX

Alex-ID: agm005997115 · Space group: C2/m (#12)

Basic Information

Formula
RbTc2F8
Alex-ID
agm005997115
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.68
ų
Cell a
4.2677
Å
Cell b
6.9497
Å
Cell c
8.5768
Å
α angle
128.09
°
β angle
90.01
°
γ angle
93.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTc2F8
Tc
2.00 · 18.2%
Rb
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-2.3872
eV/atom
Corrected total energy
-59.3235
eV
Raw total energy
-59.3235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
0.8747
Total magnetisation
5.6703
μB

Additional Information

Prototype ID

AB2C8_1673_spg12

Decomposition

RbTcF5 TcF4 Tc

Computed at

2023-10-17 03:59:19.243372

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: agm005997115).

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 agm005997115
data_agm005997115
_cell_length_a     4.26771
_cell_length_b     6.94974
_cell_length_c     8.57676
_cell_angle_alpha  128.08830
_cell_angle_beta   90.00830
_cell_angle_gamma  93.30293
_cell_volume       199.67567
_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 0.28356 0.22308 0.61151 1.00000
  Tc2 Tc 0.71644 0.77692 0.38847 1.00000
  Rb1 Rb 0.00000 0.00000 0.99999 1.00000
  F1 F 0.21843 0.81270 0.40641 1.00000
  F2 F 0.78157 0.18730 0.59356 1.00000
  F3 F 0.72371 0.79243 0.17174 1.00000
  F4 F 0.27595 0.20696 0.37900 1.00000
  F5 F 0.33307 0.57236 0.78588 1.00000
  F6 F 0.27629 0.20758 0.82825 1.00000
  F7 F 0.72405 0.79303 0.62098 1.00000
  F8 F 0.66693 0.42764 0.21412 1.00000
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