Navigation

HEAS Data Platform · Materials Science Database

Fe2H6Ru

Alexandria ALEX

Alex-ID: agm006579841 · Space group: Pnnm (#58)

Basic Information

Formula
Fe2H6Ru
Alex-ID
agm006579841
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
125.52
ų
Cell a
3.8765
Å
Cell b
4.6927
Å
Cell c
6.8998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2H6Ru
Fe
4.00 · 22.2%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
0.1050
eV/atom
Corrected total energy
-89.3895
eV
Raw total energy
-89.3895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
10.8383
Total magnetisation
11.3527
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

H8Ru3 FeH H2

Computed at

2024-02-28 10:20:03.208124

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: agm006579841).

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 agm006579841
data_agm006579841
_cell_length_a     3.87654
_cell_length_b     4.69275
_cell_length_c     6.89976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.51780
_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 0.00000 0.00000 0.19590 1.00000
  Fe2 Fe 0.50000 0.50000 0.30410 1.00000
  Fe3 Fe 0.50000 0.50000 0.69590 1.00000
  Fe4 Fe 0.00000 0.00000 0.80410 1.00000
  H1 H 0.77385 0.20960 0.64732 1.00000
  H2 H 0.77385 0.20960 0.35268 1.00000
  H3 H 0.77413 0.17290 0.00000 1.00000
  H4 H 0.27413 0.32710 0.50000 1.00000
  H5 H 0.27385 0.29040 0.14732 1.00000
  H6 H 0.27385 0.29040 0.85268 1.00000
  H7 H 0.22615 0.79040 0.35268 1.00000
  H8 H 0.22615 0.79040 0.64732 1.00000
  H9 H 0.22587 0.82710 0.00000 1.00000
  H10 H 0.72587 0.67290 0.50000 1.00000
  H11 H 0.72615 0.70960 0.85268 1.00000
  H12 H 0.72615 0.70960 0.14732 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
Get direct link