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KIn(FeH3)2

Alexandria ALEX

Alex-ID: agm008023967 · Space group: C2/c (#15)

Basic Information

Formula
KIn(FeH3)2
Alex-ID
agm008023967
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
250.91
ų
Cell a
7.5704
Å
Cell b
7.5704
Å
Cell c
4.6852
Å
α angle
78.69
°
β angle
78.69
°
γ angle
100.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn(FeH3)2
K
2.00 · 10.0%
In
2.00 · 10.0%
Fe
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-80.4606
eV
Raw total energy
-80.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0858
eV
DOS at Fermi level
4.3508
Total magnetisation
4.0904
μB

Additional Information

Prototype ID

ABC2D6_1059_spg15

Decomposition

InH2 K2FeH8 In FeH

Computed at

2024-07-09 20:08:39.098015

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: agm008023967).

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 agm008023967
data_agm008023967
_cell_length_a     7.57041
_cell_length_b     7.57041
_cell_length_c     4.68524
_cell_angle_alpha  78.69154
_cell_angle_beta   78.69154
_cell_angle_gamma  100.85154
_cell_volume       250.91183
_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 0.82211 0.17789 0.75000 1.00000
  K2 K 0.17789 0.82211 0.25000 1.00000
  In1 In 0.41519 0.58481 0.75000 1.00000
  In2 In 0.58481 0.41519 0.25000 1.00000
  Fe1 Fe 0.23593 0.28945 0.15534 1.00000
  Fe2 Fe 0.71055 0.76407 0.34466 1.00000
  Fe3 Fe 0.76407 0.71055 0.84466 1.00000
  Fe4 Fe 0.28945 0.23593 0.65534 1.00000
  H1 H 0.16454 0.12134 0.47422 1.00000
  H2 H 0.87866 0.83546 0.02578 1.00000
  H3 H 0.83546 0.87866 0.52578 1.00000
  H4 H 0.12134 0.16454 0.97422 1.00000
  H5 H 0.40507 0.22620 0.91159 1.00000
  H6 H 0.77380 0.59493 0.58841 1.00000
  H7 H 0.59493 0.77380 0.08841 1.00000
  H8 H 0.22620 0.40507 0.41159 1.00000
  H9 H 0.35032 0.05435 0.67008 1.00000
  H10 H 0.94565 0.64968 0.82992 1.00000
  H11 H 0.64968 0.94565 0.32992 1.00000
  H12 H 0.05435 0.35032 0.17008 1.00000
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