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InFe2H8Ru

Alexandria ALEX

Alex-ID: agm007601980 · Space group: P1 (#1)

Basic Information

Formula
InFe2H8Ru
Alex-ID
agm007601980
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.01
ų
Cell a
4.8608
Å
Cell b
4.7418
Å
Cell c
4.7660
Å
α angle
114.74
°
β angle
115.40
°
γ angle
82.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe2H8Ru
In
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.0860
eV/atom
Corrected total energy
-53.8563
eV
Raw total energy
-53.8563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
3.3098
Total magnetisation
3.0179
μB

Additional Information

Prototype ID

ABC2D8_2096_spg1

Decomposition

InH5Ru FeH H2

Computed at

2024-03-05 21:38:05.778776

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: agm007601980).

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 agm007601980
data_agm007601980
_cell_length_a     4.86081
_cell_length_b     4.74185
_cell_length_c     4.76596
_cell_angle_alpha  114.73972
_cell_angle_beta   115.40055
_cell_angle_gamma  82.06836
_cell_volume       90.00925
_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
  In1 In 0.23837 0.38929 0.79658 1.00000
  Fe1 Fe 0.44436 0.77348 0.50029 1.00000
  Fe2 Fe 0.63792 0.27214 0.54867 1.00000
  H1 H 0.21606 0.86138 0.74288 1.00000
  H2 H 0.07784 0.79195 0.26353 1.00000
  H3 H 0.80868 0.17494 0.27186 1.00000
  H4 H 0.31633 0.38065 0.30291 1.00000
  H5 H 0.72189 0.67089 0.81010 1.00000
  H6 H 0.78539 0.92740 0.57170 1.00000
  H7 H 0.43609 0.94107 0.23492 1.00000
  H8 H 0.79154 0.31915 0.94261 1.00000
  Ru1 Ru 0.02552 0.99766 0.01396 1.00000
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