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H2Ru5F2

Alexandria ALEX

Alex-ID: agm007355167 · Space group: P-1 (#2)

Basic Information

Formula
H2Ru5F2
Alex-ID
agm007355167
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
110.01
ų
Cell a
2.7178
Å
Cell b
5.0590
Å
Cell c
8.2953
Å
α angle
87.92
°
β angle
87.91
°
γ angle
74.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Ru5F2
H
2.00 · 22.2%
Ru
5.00 · 55.6%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.6774
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-57.1281
eV
Raw total energy
-57.1281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.0518
Total magnetisation
0.7651
μB

Additional Information

Prototype ID

A2B2C5_490_spg12

Decomposition

Ru HF

Computed at

2024-05-29 04:41:48.920534

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: agm007355167).

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 agm007355167
data_agm007355167
_cell_length_a     2.71779
_cell_length_b     5.05896
_cell_length_c     8.29532
_cell_angle_alpha  87.92351
_cell_angle_beta   87.91319
_cell_angle_gamma  74.92110
_cell_volume       110.01158
_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
  H1 H 0.66225 0.67509 0.68511 1.00000
  H2 H 0.33775 0.32491 0.31489 1.00000
  Ru1 Ru 0.54039 0.97691 0.27944 1.00000
  Ru2 Ru 0.45961 0.02309 0.72056 1.00000
  Ru3 Ru 0.13179 0.73183 0.51507 1.00000
  Ru4 Ru 0.86821 0.26817 0.48493 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.07292 0.34772 0.87419 1.00000
  F2 F 0.92708 0.65228 0.12581 1.00000
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