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BaRh2F8

Alexandria ALEX

Alex-ID: agm005997907 · Space group: P-3m1 (#164)

Basic Information

Formula
BaRh2F8
Alex-ID
agm005997907
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
201.91
ų
Cell a
4.1322
Å
Cell b
7.5100
Å
Cell c
7.5137
Å
α angle
120.01
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRh2F8
Rh
2.00 · 18.2%
Ba
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3195
eV/atom
Formation energy
-2.1913
eV/atom
Corrected total energy
-52.0946
eV
Raw total energy
-52.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
6.3060
Total magnetisation
6.0370
μB

Additional Information

Prototype ID

AB2C8_1664_spg2

Decomposition

Ba2RhF7 RhF3

Computed at

2023-10-16 20:55:28.356456

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: agm005997907).

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 agm005997907
data_agm005997907
_cell_length_a     4.13222
_cell_length_b     7.51002
_cell_length_c     7.51370
_cell_angle_alpha  120.00994
_cell_angle_beta   90.00779
_cell_angle_gamma  90.02183
_cell_volume       201.91387
_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
  Rh1 Rh 0.29207 0.33331 0.66664 1.00000
  Rh2 Rh 0.70793 0.66669 0.33334 1.00000
  Ba1 Ba 0.00000 0.00000 0.99999 1.00000
  F1 F 0.20804 0.66667 0.33332 1.00000
  F2 F 0.79196 0.33333 0.66664 1.00000
  F3 F 0.70986 0.82069 0.17804 1.00000
  F4 F 0.29000 0.17806 0.35740 1.00000
  F5 F 0.29040 0.64276 0.82077 1.00000
  F6 F 0.29013 0.17932 0.82195 1.00000
  F7 F 0.71001 0.82193 0.64258 1.00000
  F8 F 0.70960 0.35724 0.17923 1.00000
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