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BaRuF6

Alexandria ALEX

Alex-ID: agm076017286 · Space group: Cm (#8)

Basic Information

Formula
BaRuF6
Alex-ID
agm076017286
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
136.98
ų
Cell a
5.6321
Å
Cell b
5.6321
Å
Cell c
4.9269
Å
α angle
88.71
°
β angle
91.29
°
γ angle
118.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRuF6
Ba
1.00 · 12.5%
Ru
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-2.9138
eV/atom
Corrected total energy
-43.0320
eV
Raw total energy
-43.0320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
7.0626
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_265_spg2

Decomposition

BaRuF6

Computed at

2025-01-14 13:43:35

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: agm076017286).

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 agm076017286
data_agm076017286
_cell_length_a     5.63209
_cell_length_b     5.63209
_cell_length_c     4.92692
_cell_angle_alpha  88.70876
_cell_angle_beta   91.29124
_cell_angle_gamma  118.74334
_cell_volume       136.98027
_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
  Ba1 Ba 0.16479 0.83521 0.83503 1.00000
  Ru1 Ru 0.51333 0.48667 0.47867 1.00000
  F1 F 0.17598 0.34556 0.68116 1.00000
  F2 F 0.86784 0.63819 0.30372 1.00000
  F3 F 0.36181 0.13216 0.30372 1.00000
  F4 F 0.65444 0.82402 0.68116 1.00000
  F5 F 0.37232 0.62768 0.19749 1.00000
  F6 F 0.65324 0.34676 0.76951 1.00000
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