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Fe(CoH2)3

Alexandria ALEX

Alex-ID: agm006456891 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Fe(CoH2)3
Alex-ID
agm006456891
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
120.27
ų
Cell a
5.2567
Å
Cell b
5.2567
Å
Cell c
4.4476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CoH2)3
Fe
2.00 · 10.0%
Co
6.00 · 30.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
0.0385
eV/atom
Corrected total energy
-97.7746
eV
Raw total energy
-97.7746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
12.4034
Total magnetisation
10.1281
μB

Additional Information

Prototype ID

AB3C6_793_spg36

Decomposition

FeCo3H4 H2

Computed at

2024-02-28 10:24:08.859565

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: agm006456891).

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 agm006456891
data_agm006456891
_cell_length_a     5.25669
_cell_length_b     5.25669
_cell_length_c     4.44756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.86417
_cell_volume       120.27308
_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 0.68846 0.31154 0.02879 1.00000
  Fe2 Fe 0.31154 0.68846 0.52879 1.00000
  Co1 Co 0.79194 0.59064 0.51797 1.00000
  Co2 Co 0.59064 0.79194 0.01797 1.00000
  Co3 Co 0.90004 0.09996 0.62530 1.00000
  Co4 Co 0.09996 0.90004 0.12530 1.00000
  Co5 Co 0.20806 0.40936 0.01797 1.00000
  Co6 Co 0.40936 0.20806 0.51797 1.00000
  H1 H 0.87791 0.81443 0.82327 1.00000
  H2 H 0.81443 0.87791 0.32327 1.00000
  H3 H 0.58329 0.03066 0.75821 1.00000
  H4 H 0.03066 0.58329 0.25821 1.00000
  H5 H 0.51305 0.48695 0.74753 1.00000
  H6 H 0.72672 0.27328 0.41414 1.00000
  H7 H 0.27328 0.72672 0.91414 1.00000
  H8 H 0.48695 0.51305 0.24753 1.00000
  H9 H 0.96934 0.41671 0.75821 1.00000
  H10 H 0.41671 0.96934 0.25821 1.00000
  H11 H 0.18557 0.12209 0.82327 1.00000
  H12 H 0.12209 0.18557 0.32327 1.00000
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