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Fe2(H3Os)3

Alexandria ALEX

Alex-ID: agm006203374 · Space group: Cm (#8)

Basic Information

Formula
Fe2(H3Os)3
Alex-ID
agm006203374
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.25
ų
Cell a
8.6237
Å
Cell b
3.9285
Å
Cell c
6.0594
Å
α angle
90.00
°
β angle
32.91
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2(H3Os)3
Fe
2.00 · 14.3%
Os
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2947
eV/atom
Formation energy
0.2742
eV/atom
Corrected total energy
-75.9332
eV
Raw total energy
-75.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
4.4833
Total magnetisation
5.4633
μB

Additional Information

Prototype ID

A2B3C9_1134_spg8

Decomposition

FeH H2 Os

Computed at

2024-02-01 22:59:32

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: agm006203374).

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 agm006203374
data_agm006203374
_cell_length_a     8.62367
_cell_length_b     3.92853
_cell_length_c     6.05942
_cell_angle_alpha  89.99985
_cell_angle_beta   32.90565
_cell_angle_gamma  103.16599
_cell_volume       101.24556
_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 0.32354 0.66177 0.83669 1.00000
  Fe2 Fe 0.55663 0.27831 0.37110 1.00000
  Os1 Os 0.40986 0.70493 0.28537 1.00000
  Os2 Os 0.96971 0.98486 0.98563 1.00000
  Os3 Os 0.69544 0.34772 0.61963 1.00000
  H1 H 0.96606 0.71933 0.41686 1.00000
  H2 H 0.96605 0.24671 0.41688 1.00000
  H3 H 0.35477 0.91288 0.08676 1.00000
  H4 H 0.06153 0.77090 0.64780 1.00000
  H5 H 0.71717 0.85858 0.51359 1.00000
  H6 H 0.60458 0.30229 0.01350 1.00000
  H7 H 0.06151 0.29064 0.64782 1.00000
  H8 H 0.95837 0.47918 0.07160 1.00000
  H9 H 0.35477 0.44189 0.08675 1.00000
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