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FeH2Ru

Alexandria ALEX

Alex-ID: agm005663703 · Space group: Pbcm (#57)

Basic Information

Formula
FeH2Ru
Alex-ID
agm005663703
Elements
3
Sites
16
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
118.02
ų
Cell a
4.4519
Å
Cell b
4.7699
Å
Cell c
5.5577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH2Ru
Fe
4.00 · 25.0%
H
8.00 · 50.0%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
0.0120
eV/atom
Corrected total energy
-96.6805
eV
Raw total energy
-96.6805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.5258
Total magnetisation
9.2771
μB

Additional Information

Prototype ID

ABC2_8202_spg33

Decomposition

H8Ru3 FeH Ru

Computed at

2023-07-09 21:35:23.936305

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: agm005663703).

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 agm005663703
data_agm005663703
_cell_length_a     4.45186
_cell_length_b     4.76992
_cell_length_c     5.55766
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00182
_cell_angle_gamma  90.00000
_cell_volume       118.01706
_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 0.25008 0.41806 0.12046 1.00000
  Fe2 Fe 0.24992 0.91806 0.87954 1.00000
  Fe3 Fe 0.75008 0.08194 0.12046 1.00000
  Fe4 Fe 0.74992 0.58194 0.87954 1.00000
  H1 H 0.50011 0.75007 0.10807 1.00000
  H2 H 0.00011 0.74993 0.10807 1.00000
  H3 H 0.00036 0.25008 0.34661 1.00000
  H4 H 0.99989 0.25007 0.89193 1.00000
  H5 H 0.99964 0.74992 0.65339 1.00000
  H6 H 0.49964 0.75008 0.65339 1.00000
  H7 H 0.49989 0.24993 0.89193 1.00000
  H8 H 0.50036 0.24992 0.34661 1.00000
  Ru1 Ru 0.74998 0.08292 0.62802 1.00000
  Ru2 Ru 0.24998 0.41708 0.62802 1.00000
  Ru3 Ru 0.25002 0.91708 0.37198 1.00000
  Ru4 Ru 0.75002 0.58292 0.37198 1.00000
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