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Fe5H12Os

Alexandria ALEX

Alex-ID: agm006570586 · Space group: C2/m (#12)

Basic Information

Formula
Fe5H12Os
Alex-ID
agm006570586
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.46
ų
Cell a
4.3420
Å
Cell b
4.3420
Å
Cell c
8.8506
Å
α angle
89.40
°
β angle
89.40
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5H12Os
Fe
5.00 · 27.8%
H
12.00 · 66.7%
Os
1.00 · 5.6%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
0.0904
eV/atom
Corrected total energy
-90.7929
eV
Raw total energy
-90.7929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
8.5868
Total magnetisation
2.5802
μB

Additional Information

Prototype ID

AB5C12_36_spg12

Decomposition

FeH H2 Os

Computed at

2024-02-26 10:35:04

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: agm006570586).

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 agm006570586
data_agm006570586
_cell_length_a     4.34201
_cell_length_b     4.34201
_cell_length_c     8.85058
_cell_angle_alpha  89.40472
_cell_angle_beta   89.40472
_cell_angle_gamma  120.01293
_cell_volume       144.45532
_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 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.83328 0.16672 0.50000 1.00000
  Fe3 Fe 0.16672 0.83328 0.50000 1.00000
  Fe4 Fe 0.33335 0.66665 0.00000 1.00000
  Fe5 Fe 0.66665 0.33335 0.00000 1.00000
  H1 H 0.85513 0.85513 0.61153 1.00000
  H2 H 0.14487 0.14487 0.38847 1.00000
  H3 H 0.66384 0.66384 0.12025 1.00000
  H4 H 0.33616 0.33616 0.87975 1.00000
  H5 H 0.99487 0.32606 0.11998 1.00000
  H6 H 0.67394 0.00513 0.88002 1.00000
  H7 H 0.32606 0.99487 0.11998 1.00000
  H8 H 0.00513 0.67394 0.88002 1.00000
  H9 H 0.86393 0.50466 0.38838 1.00000
  H10 H 0.50466 0.86393 0.38838 1.00000
  H11 H 0.49534 0.13607 0.61162 1.00000
  H12 H 0.13607 0.49534 0.61162 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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