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CsH2RuF8

Alexandria ALEX

Alex-ID: agm004909282 · Space group: P-1 (#2)

Basic Information

Formula
CsH2RuF8
Alex-ID
agm004909282
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.19
ų
Cell a
5.0466
Å
Cell b
5.0230
Å
Cell c
8.4012
Å
α angle
76.82
°
β angle
90.08
°
γ angle
71.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH2RuF8
Cs
1.00 · 8.3%
H
2.00 · 16.7%
Ru
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-2.2411
eV/atom
Corrected total energy
-54.8691
eV
Raw total energy
-54.8691
eV

Electronic Structure

Indirect band gap
0.9818
eV
Direct band gap
0.9915
eV
DOS at Fermi level
-0.0299
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_672_spg2

Decomposition

CsRuF6 HF

Computed at

2023-01-01 22:27:23.355012

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: agm004909282).

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 agm004909282
data_agm004909282
_cell_length_a     5.04663
_cell_length_b     5.02297
_cell_length_c     8.40115
_cell_angle_alpha  76.81977
_cell_angle_beta   90.08424
_cell_angle_gamma  71.65492
_cell_volume       196.19454
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  H1 H 0.48604 0.30684 0.71803 1.00000
  H2 H 0.51396 0.69316 0.28197 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.23426 0.72399 0.18626 1.00000
  F2 F 0.77047 0.76790 0.00608 1.00000
  F3 F 0.77843 0.18848 0.14866 1.00000
  F4 F 0.76574 0.27601 0.81374 1.00000
  F5 F 0.22953 0.23210 0.99392 1.00000
  F6 F 0.22157 0.81152 0.85134 1.00000
  F7 F 0.64335 0.67007 0.37369 1.00000
  F8 F 0.35665 0.32993 0.62631 1.00000
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