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InFeCoH6

Alexandria ALEX

Alex-ID: agm006907360 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
InFeCoH6
Alex-ID
agm006907360
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
79.70
ų
Cell a
4.5504
Å
Cell b
4.5504
Å
Cell c
4.6549
Å
α angle
86.67
°
β angle
86.67
°
γ angle
123.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFeCoH6
In
1.00 · 11.1%
Fe
1.00 · 11.1%
Co
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-37.4542
eV
Raw total energy
-37.4542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.0045
Total magnetisation
2.2239
μB

Additional Information

Prototype ID

ABCD6_185_spg1

Decomposition

FeCo3H4 InH10 InH2 FeH

Computed at

2024-03-15 21:09:46.981072

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: agm006907360).

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 agm006907360
data_agm006907360
_cell_length_a     4.55036
_cell_length_b     4.55036
_cell_length_c     4.65489
_cell_angle_alpha  86.67064
_cell_angle_beta   86.67064
_cell_angle_gamma  123.56639
_cell_volume       79.70280
_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
  In1 In 0.99023 0.00977 0.50000 1.00000
  Fe1 Fe 0.84226 0.15774 0.00000 1.00000
  Co1 Co 0.15163 0.84837 0.00000 1.00000
  H1 H 0.02026 0.52953 0.78297 1.00000
  H2 H 0.47047 0.97974 0.21703 1.00000
  H3 H 0.74985 0.74191 0.03886 1.00000
  H4 H 0.99563 0.47980 0.21392 1.00000
  H5 H 0.25809 0.25015 0.96114 1.00000
  H6 H 0.52020 0.00437 0.78608 1.00000
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