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Rb8Ba4F

Alexandria ALEX

Alex-ID: agm098034166 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Rb8Ba4F
Alex-ID
agm098034166
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
1,000.14
ų
Cell a
15.4204
Å
Cell b
15.4204
Å
Cell c
4.8497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Ba4F
Rb
8.00 · 61.5%
Ba
4.00 · 30.8%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-0.3187
eV/atom
Corrected total energy
-20.9955
eV
Raw total energy
-20.9955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Rb BaF2 Ba

Computed at

2025-06-15 09:51:09

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: agm098034166).

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 agm098034166
data_agm098034166
_cell_length_a     15.42038
_cell_length_b     15.42038
_cell_length_c     4.84974
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.85721
_cell_volume       1000.14242
_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 0.83170 0.16830 0.50000 1.00000
  Rb2 Rb 0.33895 0.16983 0.50000 1.00000
  Rb3 Rb 0.33264 0.66736 0.50000 1.00000
  Rb4 Rb 0.83017 0.66105 0.50000 1.00000
  Rb5 Rb 0.16983 0.33895 0.50000 1.00000
  Rb6 Rb 0.66736 0.33264 0.50000 1.00000
  Rb7 Rb 0.66105 0.83017 0.50000 1.00000
  Rb8 Rb 0.16830 0.83170 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 0.00000 0.50000 0.00000 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
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