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Fe5H12

Alexandria ALEX

Alex-ID: agm006505271 · Space group: P-1 (#2)

Basic Information

Formula
Fe5H12
Alex-ID
agm006505271
Elements
2
Sites
17
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.32
ų
Cell a
4.8911
Å
Cell b
4.9652
Å
Cell c
5.1238
Å
α angle
104.70
°
β angle
113.94
°
γ angle
110.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5H12
Fe
5.00 · 29.4%
H
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2073
eV/atom
Formation energy
0.1650
eV/atom
Corrected total energy
-78.3845
eV
Raw total energy
-78.3845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.8989
Total magnetisation
6.5204
μB

Additional Information

Prototype ID

A5B12_116_spg2

Decomposition

FeH H2

Computed at

2024-08-26 02:51:42.532056

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: agm006505271).

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 agm006505271
data_agm006505271
_cell_length_a     4.89107
_cell_length_b     4.96522
_cell_length_c     5.12381
_cell_angle_alpha  104.69879
_cell_angle_beta   113.94331
_cell_angle_gamma  110.60783
_cell_volume       94.31867
_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 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.00000 0.00000 0.00000 1.00000
  Fe5 Fe 0.00000 0.50000 0.50000 1.00000
  H1 H 0.35514 0.12431 0.75591 1.00000
  H2 H 0.76372 0.56795 0.86898 1.00000
  H3 H 0.25460 0.67744 0.90422 1.00000
  H4 H 0.04148 0.75165 0.31330 1.00000
  H5 H 0.74540 0.32256 0.09578 1.00000
  H6 H 0.23628 0.43205 0.13102 1.00000
  H7 H 0.46182 0.78634 0.71214 1.00000
  H8 H 0.53818 0.21366 0.28786 1.00000
  H9 H 0.95852 0.24835 0.68670 1.00000
  H10 H 0.10676 0.22475 0.39824 1.00000
  H11 H 0.89324 0.77525 0.60176 1.00000
  H12 H 0.64486 0.87569 0.24409 1.00000
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