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Fe3H7Ru

Alexandria ALEX

Alex-ID: agm006465733 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Fe3H7Ru
Alex-ID
agm006465733
Elements
3
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
166.41
ų
Cell a
5.9822
Å
Cell b
4.8158
Å
Cell c
5.7844
Å
α angle
93.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3H7Ru
Fe
6.00 · 27.3%
H
14.00 · 63.6%
Ru
2.00 · 9.1%

Energy & Stability

Energy above hull
0.2347
eV/atom
Formation energy
0.1922
eV/atom
Corrected total energy
-110.4552
eV
Raw total energy
-110.4552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
12.7919
Total magnetisation
1.9945
μB

Additional Information

Prototype ID

AB3C7_628_spg11

Decomposition

H8Ru3 FeH H2

Computed at

2024-02-29 02:28:30.299122

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: agm006465733).

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 agm006465733
data_agm006465733
_cell_length_a     5.98224
_cell_length_b     4.81576
_cell_length_c     5.78444
_cell_angle_alpha  93.02102
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.41267
_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 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.75000 0.29780 0.24422 1.00000
  Fe4 Fe 0.25000 0.70220 0.75578 1.00000
  Fe5 Fe 0.25000 0.29603 0.76188 1.00000
  Fe6 Fe 0.75000 0.70397 0.23812 1.00000
  H1 H 0.47260 0.24166 0.27231 1.00000
  H2 H 0.97260 0.75834 0.72769 1.00000
  H3 H 0.47668 0.76792 0.24309 1.00000
  H4 H 0.97668 0.23208 0.75691 1.00000
  H5 H 0.52332 0.23208 0.75691 1.00000
  H6 H 0.02332 0.76792 0.24309 1.00000
  H7 H 0.52740 0.75834 0.72769 1.00000
  H8 H 0.02740 0.24166 0.27231 1.00000
  H9 H 0.75000 0.21861 0.97173 1.00000
  H10 H 0.25000 0.78139 0.02827 1.00000
  H11 H 0.75000 0.77342 0.97100 1.00000
  H12 H 0.25000 0.22658 0.02900 1.00000
  H13 H 0.75000 0.22225 0.52710 1.00000
  H14 H 0.25000 0.77775 0.47290 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
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