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K2FeH6

Alexandria ALEX

Alex-ID: agm005652913 · Space group: Cmmm (#65)

Basic Information

Formula
K2FeH6
Alex-ID
agm005652913
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
92.24
ų
Cell a
3.1150
Å
Cell b
6.1182
Å
Cell c
5.7256
Å
α angle
122.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2FeH6
K
2.00 · 22.2%
Fe
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.1223
eV/atom
Corrected total energy
-31.2060
eV
Raw total energy
-31.2060
eV

Electronic Structure

Indirect band gap
0.4736
eV
Direct band gap
0.6454
eV
DOS at Fermi level
-0.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2655_spg65

Decomposition

K3FeH7 K2FeH8 Fe

Computed at

2023-07-12 19:17:51.976861

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: agm005652913).

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 agm005652913
data_agm005652913
_cell_length_a     3.11496
_cell_length_b     6.11819
_cell_length_c     5.72562
_cell_angle_alpha  122.29549
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       92.23817
_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 0.50000 0.31798 0.63595 1.00000
  K2 K 0.50000 0.68202 0.36405 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.05218 0.75800 1.00000
  H2 H 0.00000 0.29418 0.24199 1.00000
  H3 H 1.00000 0.94782 0.24200 1.00000
  H4 H 0.50000 0.12027 0.99997 1.00000
  H5 H 1.00000 0.70582 0.75801 1.00000
  H6 H 0.50000 0.87973 0.00003 1.00000
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