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K2FeH7

Alexandria ALEX

Alex-ID: agm007299618 · Space group: P-1 (#2)

Basic Information

Formula
K2FeH7
Alex-ID
agm007299618
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
271.99
ų
Cell a
5.7133
Å
Cell b
5.7452
Å
Cell c
9.9313
Å
α angle
86.11
°
β angle
108.28
°
γ angle
118.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2FeH7
K
4.00 · 20.0%
Fe
2.00 · 10.0%
H
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.1979
eV/atom
Corrected total energy
-70.6481
eV
Raw total energy
-70.6481
eV

Electronic Structure

Indirect band gap
0.3091
eV
Direct band gap
0.3107
eV
DOS at Fermi level
3.4872
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C7_300_spg15

Decomposition

K3FeH7 K2FeH8 Fe

Computed at

2025-04-02 12:07:24

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: agm007299618).

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 agm007299618
data_agm007299618
_cell_length_a     5.71334
_cell_length_b     5.74521
_cell_length_c     9.93131
_cell_angle_alpha  86.11472
_cell_angle_beta   108.27901
_cell_angle_gamma  118.03344
_cell_volume       271.98560
_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 0.75434 0.65140 0.38628 1.00000
  K2 K 0.72623 0.07621 0.85536 1.00000
  K3 K 0.27376 0.92378 0.14464 1.00000
  K4 K 0.24566 0.34859 0.61371 1.00000
  Fe1 Fe 0.00294 0.27658 0.23937 1.00000
  Fe2 Fe 0.99707 0.72341 0.76064 1.00000
  H1 H 0.88895 0.39322 0.10349 1.00000
  H2 H 0.81598 0.83103 0.65523 1.00000
  H3 H 0.19922 0.01536 0.84283 1.00000
  H4 H 0.83424 0.18741 0.34855 1.00000
  H5 H 0.24655 0.39834 0.17021 1.00000
  H6 H 0.17183 0.54191 0.34297 1.00000
  H7 H 0.78309 0.37542 0.16584 1.00000
  H8 H 0.21694 0.62459 0.83416 1.00000
  H9 H 0.82817 0.45809 0.65703 1.00000
  H10 H 0.75342 0.60165 0.82980 1.00000
  H11 H 0.16576 0.81259 0.65145 1.00000
  H12 H 0.80079 0.98466 0.15717 1.00000
  H13 H 0.18405 0.16896 0.34478 1.00000
  H14 H 0.11101 0.60679 0.89650 1.00000
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