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Rb3TaF8

Alexandria ALEX

Alex-ID: agm078024269 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Rb3TaF8
Alex-ID
agm078024269
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
448.93
ų
Cell a
8.4463
Å
Cell b
8.4463
Å
Cell c
7.2663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TaF8
Rb
6.00 · 25.0%
Ta
2.00 · 8.3%
F
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-3.4110
eV/atom
Corrected total energy
-134.1027
eV
Raw total energy
-134.1027
eV

Electronic Structure

Indirect band gap
4.3148
eV
Direct band gap
4.3164
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2455
μB

Additional Information

Prototype ID

AB3C8_6_spg186

Decomposition

Rb2TaF7 RbF

Computed at

2025-01-09 13:05:31

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: agm078024269).

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 agm078024269
data_agm078024269
_cell_length_a     8.44634
_cell_length_b     8.44634
_cell_length_c     7.26630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       448.93234
_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
  Rb1 Rb 0.15573 0.31146 0.34726 1.00000
  Rb2 Rb 0.84427 0.15573 0.84726 1.00000
  Rb3 Rb 0.68854 0.84427 0.34726 1.00000
  Rb4 Rb 0.84427 0.68854 0.84726 1.00000
  Rb5 Rb 0.15573 0.84427 0.34726 1.00000
  Rb6 Rb 0.31146 0.15573 0.84726 1.00000
  Ta1 Ta 0.33333 0.66667 0.89766 1.00000
  Ta2 Ta 0.66667 0.33333 0.39766 1.00000
  F1 F 0.07358 0.53679 0.97170 1.00000
  F2 F 0.53679 0.07358 0.47170 1.00000
  F3 F 0.46321 0.53679 0.97170 1.00000
  F4 F 0.92642 0.46321 0.47170 1.00000
  F5 F 0.46321 0.92642 0.97170 1.00000
  F6 F 0.53679 0.46321 0.47170 1.00000
  F7 F 0.22844 0.45687 0.72453 1.00000
  F8 F 0.77156 0.22844 0.22453 1.00000
  F9 F 0.54313 0.77156 0.72453 1.00000
  F10 F 0.77156 0.54313 0.22453 1.00000
  F11 F 0.22844 0.77156 0.72453 1.00000
  F12 F 0.45687 0.22844 0.22453 1.00000
  F13 F 0.00000 0.00000 0.08800 1.00000
  F14 F 0.00000 0.00000 0.58800 1.00000
  F15 F 0.33333 0.66667 0.17500 1.00000
  F16 F 0.66667 0.33333 0.67500 1.00000
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