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FeH7Ru2

Alexandria ALEX

Alex-ID: agm006196181 · Space group: P1 (#1)

Basic Information

Formula
FeH7Ru2
Alex-ID
agm006196181
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
71.78
ų
Cell a
4.3839
Å
Cell b
4.8780
Å
Cell c
5.3023
Å
α angle
129.30
°
β angle
55.01
°
γ angle
109.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH7Ru2
H
7.00 · 70.0%
Fe
1.00 · 10.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
0.1165
eV/atom
Corrected total energy
-48.5276
eV
Raw total energy
-48.5276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
3.3679
Total magnetisation
3.4568
μB

Additional Information

Prototype ID

AB2C7_166_spg8

Decomposition

H8Ru3 FeH H2

Computed at

2023-11-14 10:43:05

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: agm006196181).

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 agm006196181
data_agm006196181
_cell_length_a     4.38391
_cell_length_b     4.87795
_cell_length_c     5.30231
_cell_angle_alpha  129.30299
_cell_angle_beta   55.00964
_cell_angle_gamma  109.25963
_cell_volume       71.78093
_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 0.25429 0.56527 0.18971 1.00000
  H2 H 0.69254 0.76086 0.74174 1.00000
  H3 H 0.14606 0.76067 0.75243 1.00000
  H4 H 0.90068 0.20350 0.25944 1.00000
  H5 H 0.73422 0.89311 0.45624 1.00000
  H6 H 0.31440 0.11331 0.31668 1.00000
  H7 H 0.80310 0.38942 0.94688 1.00000
  Fe1 Fe 0.31493 0.44073 0.74322 1.00000
  Ru1 Ru 0.40903 0.11503 0.93690 1.00000
  Ru2 Ru 0.66313 0.81548 0.12495 1.00000
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