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Rb2BaRhF8

Alexandria ALEX

Alex-ID: agm004910751 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Rb2BaRhF8
Alex-ID
agm004910751
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
233.00
ų
Cell a
4.5359
Å
Cell b
6.3965
Å
Cell c
8.0844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaRhF8
Rb
2.00 · 16.7%
Ba
1.00 · 8.3%
Rh
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-2.8408
eV/atom
Corrected total energy
-56.6634
eV
Raw total energy
-56.6634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
7.4086
Total magnetisation
1.0101
μB

Additional Information

Prototype ID

ABC2D8_392_spg10

Decomposition

Rb2RhF6 BaF2

Computed at

2023-01-08 19:43:44.951416

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: agm004910751).

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 agm004910751
data_agm004910751
_cell_length_a     4.53593
_cell_length_b     6.39647
_cell_length_c     8.08436
_cell_angle_alpha  90.00260
_cell_angle_beta   89.99780
_cell_angle_gamma  96.61313
_cell_volume       232.99870
_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 0.50000 0.49999 0.76326 1.00000
  Rb2 Rb 0.50000 0.50001 0.23674 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  F1 F 0.09272 0.81267 0.18419 1.00000
  F2 F 0.62665 0.82528 0.99999 1.00000
  F3 F 0.90728 0.18731 0.18419 1.00000
  F4 F 0.90728 0.18733 0.81581 1.00000
  F5 F 0.37335 0.17472 0.00001 1.00000
  F6 F 0.09272 0.81269 0.81581 1.00000
  F7 F 0.47985 0.76603 0.50000 1.00000
  F8 F 0.52015 0.23397 0.50000 1.00000
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