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K2FeH5

Alexandria ALEX

Alex-ID: agm006401034 · Space group: Cmcm (#63)

Basic Information

Formula
K2FeH5
Alex-ID
agm006401034
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.44
ų
Cell a
6.5232
Å
Cell b
6.5232
Å
Cell c
10.4672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2FeH5
K
4.00 · 25.0%
Fe
2.00 · 12.5%
H
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2114
eV/atom
Formation energy
-0.0438
eV/atom
Corrected total energy
-54.4329
eV
Raw total energy
-54.4329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.9772
Total magnetisation
2.6594
μB

Additional Information

Prototype ID

AB2C5_376_spg1

Decomposition

K3FeH7 K2FeH8 Fe

Computed at

2024-02-28 00:03:39.918321

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: agm006401034).

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 agm006401034
data_agm006401034
_cell_length_a     6.52317
_cell_length_b     6.52317
_cell_length_c     10.46717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.44207
_cell_volume       226.44379
_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
  K1 K 0.13302 0.86698 0.91917 1.00000
  K2 K 0.13302 0.86698 0.58083 1.00000
  K3 K 0.86698 0.13302 0.08083 1.00000
  K4 K 0.86698 0.13302 0.41917 1.00000
  Fe1 Fe 0.14645 0.85355 0.25000 1.00000
  Fe2 Fe 0.85355 0.14645 0.75000 1.00000
  H1 H 0.05548 0.94452 0.35504 1.00000
  H2 H 0.05548 0.94452 0.14496 1.00000
  H3 H 0.76655 0.23345 0.86172 1.00000
  H4 H 0.76655 0.23345 0.63828 1.00000
  H5 H 0.34762 0.65238 0.75000 1.00000
  H6 H 0.65238 0.34762 0.25000 1.00000
  H7 H 0.23345 0.76655 0.13828 1.00000
  H8 H 0.23345 0.76655 0.36172 1.00000
  H9 H 0.94452 0.05548 0.64496 1.00000
  H10 H 0.94452 0.05548 0.85504 1.00000
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