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FeH6Ru

Alexandria ALEX

Alex-ID: agm079700528 · Space group: C2/m (#12)

Basic Information

Formula
FeH6Ru
Alex-ID
agm079700528
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
46.82
ų
Cell a
4.3263
Å
Cell b
2.9431
Å
Cell c
4.3424
Å
α angle
109.72
°
β angle
111.90
°
γ angle
70.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH6Ru
Fe
1.00 · 12.5%
H
6.00 · 75.0%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
0.1468
eV/atom
Corrected total energy
-36.0023
eV
Raw total energy
-36.0023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.5029
Total magnetisation
1.1492
μB

Additional Information

Prototype ID

ABC6_7_spg12

Decomposition

H8Ru3 FeH H2

Computed at

2025-06-26 00:17:54

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: agm079700528).

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 agm079700528
data_agm079700528
_cell_length_a     4.32627
_cell_length_b     2.94306
_cell_length_c     4.34244
_cell_angle_alpha  109.72128
_cell_angle_beta   111.89560
_cell_angle_gamma  70.13553
_cell_volume       46.82136
_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
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.06112 0.60172 0.26521 1.00000
  H2 H 0.93888 0.39828 0.73479 1.00000
  H3 H 0.72573 0.91726 0.56039 1.00000
  H4 H 0.27427 0.08274 0.43961 1.00000
  H5 H 0.65664 0.25627 0.16969 1.00000
  H6 H 0.34336 0.74373 0.83031 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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