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Fe(CoH2)3

Alexandria ALEX

Alex-ID: agm006480044 · Space group: R3 (#146)

Basic Information

Formula
Fe(CoH2)3
Alex-ID
agm006480044
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
61.19
ų
Cell a
4.6755
Å
Cell b
4.6755
Å
Cell c
4.6755
Å
α angle
53.45
°
β angle
53.45
°
γ angle
53.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CoH2)3
Fe
1.00 · 10.0%
Co
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-49.0413
eV
Raw total energy
-49.0413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
4.8991
Total magnetisation
5.4625
μB

Additional Information

Prototype ID

AB3C6_253_spg1

Decomposition

FeCo3H4 H2

Computed at

2024-02-28 10:23:12.699231

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: agm006480044).

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 agm006480044
data_agm006480044
_cell_length_a     4.67554
_cell_length_b     4.67554
_cell_length_c     4.67554
_cell_angle_alpha  53.44863
_cell_angle_beta   53.44863
_cell_angle_gamma  53.44863
_cell_volume       61.19219
_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
  Fe1 Fe 0.89790 0.89790 0.89790 1.00000
  Co1 Co 0.32495 0.32495 0.32495 1.00000
  Co2 Co 0.67663 0.67663 0.67663 1.00000
  Co3 Co 0.10400 0.10400 0.10400 1.00000
  H1 H 0.35320 0.46403 0.89802 1.00000
  H2 H 0.46403 0.89802 0.35320 1.00000
  H3 H 0.89802 0.35320 0.46403 1.00000
  H4 H 0.67841 0.49525 0.10732 1.00000
  H5 H 0.49525 0.10732 0.67841 1.00000
  H6 H 0.10732 0.67841 0.49525 1.00000
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