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InFe2H8Os

Alexandria ALEX

Alex-ID: agm007158073 · Space group: C2/m (#12)

Basic Information

Formula
InFe2H8Os
Alex-ID
agm007158073
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.61
ų
Cell a
4.8948
Å
Cell b
4.8948
Å
Cell c
7.4443
Å
α angle
62.05
°
β angle
62.05
°
γ angle
36.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe2H8Os
In
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1943
eV/atom
Formation energy
0.1187
eV/atom
Corrected total energy
-55.4186
eV
Raw total energy
-55.4186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
4.6751
Total magnetisation
2.1194
μB

Additional Information

Prototype ID

ABC2D8_46_spg12

Decomposition

InH6Os FeH

Computed at

2024-03-26 08:07:30.635736

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: agm007158073).

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 agm007158073
data_agm007158073
_cell_length_a     4.89481
_cell_length_b     4.89481
_cell_length_c     7.44427
_cell_angle_alpha  62.05321
_cell_angle_beta   62.05321
_cell_angle_gamma  36.18303
_cell_volume       91.60968
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.79321 0.79321 0.32133 1.00000
  Fe2 Fe 0.20679 0.20679 0.67867 1.00000
  H1 H 0.79173 0.79173 0.11267 1.00000
  H2 H 0.22085 0.22085 0.42938 1.00000
  H3 H 0.20827 0.20827 0.88733 1.00000
  H4 H 0.99318 0.99318 0.26610 1.00000
  H5 H 0.00682 0.00682 0.73390 1.00000
  H6 H 0.59815 0.59815 0.34094 1.00000
  H7 H 0.40185 0.40185 0.65906 1.00000
  H8 H 0.77915 0.77915 0.57062 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
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