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BaRu2F8

Alexandria ALEX

Alex-ID: agm005996265 · Space group: P-3m1 (#164)

Basic Information

Formula
BaRu2F8
Alex-ID
agm005996265
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
205.23
ų
Cell a
4.1418
Å
Cell b
7.5591
Å
Cell c
7.5718
Å
α angle
120.03
°
β angle
90.02
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRu2F8
Ru
2.00 · 18.2%
Ba
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3071
eV/atom
Formation energy
-2.2880
eV/atom
Corrected total energy
-57.0072
eV
Raw total energy
-57.0072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.4954
Total magnetisation
8.0124
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

RuF3 BaRuF6 Ru

Computed at

2023-10-16 23:14:47.354727

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: agm005996265).

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 agm005996265
data_agm005996265
_cell_length_a     4.14185
_cell_length_b     7.55913
_cell_length_c     7.57183
_cell_angle_alpha  120.03442
_cell_angle_beta   90.01972
_cell_angle_gamma  90.05433
_cell_volume       205.23236
_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
  Ru1 Ru 0.28958 0.33309 0.66653 1.00000
  Ru2 Ru 0.71042 0.66691 0.33346 1.00000
  Ba1 Ba 0.00000 0.00000 0.99999 1.00000
  F1 F 0.21086 0.66688 0.33342 1.00000
  F2 F 0.78914 0.33312 0.66654 1.00000
  F3 F 0.71436 0.82055 0.17699 1.00000
  F4 F 0.28539 0.17725 0.35654 1.00000
  F5 F 0.28624 0.64378 0.82079 1.00000
  F6 F 0.28564 0.17946 0.82300 1.00000
  F7 F 0.71461 0.82274 0.64344 1.00000
  F8 F 0.71376 0.35622 0.17921 1.00000
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