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K3FeH6

Alexandria ALEX

Alex-ID: agm007322469 · Space group: R-3c (#167)

Basic Information

Formula
K3FeH6
Alex-ID
agm007322469
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
315.12
ų
Cell a
6.8228
Å
Cell b
6.8228
Å
Cell c
6.8046
Å
α angle
86.58
°
β angle
93.42
°
γ angle
93.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3FeH6
K
6.00 · 30.0%
Fe
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.1923
eV/atom
Corrected total energy
-66.2611
eV
Raw total energy
-66.2611
eV

Electronic Structure

Indirect band gap
0.2659
eV
Direct band gap
0.2680
eV
DOS at Fermi level
8.0505
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C6_196_spg167

Decomposition

K3FeH7 Fe KH

Computed at

2025-01-02 12:33:07

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: agm007322469).

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 agm007322469
data_agm007322469
_cell_length_a     6.82282
_cell_length_b     6.82282
_cell_length_c     6.80463
_cell_angle_alpha  86.57813
_cell_angle_beta   93.42187
_cell_angle_gamma  93.44944
_cell_volume       315.12313
_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 0.56929 0.56929 0.25000 1.00000
  K2 K 0.93093 0.25003 0.93165 1.00000
  K3 K 0.25003 0.93093 0.56835 1.00000
  K4 K 0.06907 0.74997 0.06835 1.00000
  K5 K 0.74997 0.06907 0.43165 1.00000
  K6 K 0.43071 0.43071 0.75000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  H1 H 0.07070 0.28336 0.57295 1.00000
  H2 H 0.21638 0.57292 0.42836 1.00000
  H3 H 0.92593 0.42953 0.28312 1.00000
  H4 H 0.57047 0.07407 0.78312 1.00000
  H5 H 0.42708 0.78362 0.92836 1.00000
  H6 H 0.71664 0.92930 0.07295 1.00000
  H7 H 0.92930 0.71664 0.42705 1.00000
  H8 H 0.78362 0.42708 0.57164 1.00000
  H9 H 0.07407 0.57047 0.71688 1.00000
  H10 H 0.42953 0.92593 0.21688 1.00000
  H11 H 0.57292 0.21638 0.07164 1.00000
  H12 H 0.28336 0.07070 0.92705 1.00000
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