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FeCoH2

Alexandria ALEX

Alex-ID: agm005665105 · Space group: C2/c (#15)

Basic Information

Formula
FeCoH2
Alex-ID
agm005665105
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
103.10
ų
Cell a
4.5612
Å
Cell b
4.5391
Å
Cell c
5.8948
Å
α angle
104.95
°
β angle
105.09
°
γ angle
109.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCoH2
Fe
4.00 · 25.0%
Co
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.0657
eV/atom
Corrected total energy
-89.3154
eV
Raw total energy
-89.3154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
9.1757
Total magnetisation
12.6966
μB

Additional Information

Prototype ID

ABC2_59_spg15

Decomposition

FeCo3H4 FeH

Computed at

2023-07-09 21:30:02.530938

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: agm005665105).

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 agm005665105
data_agm005665105
_cell_length_a     4.56116
_cell_length_b     4.53915
_cell_length_c     5.89481
_cell_angle_alpha  104.94614
_cell_angle_beta   105.09333
_cell_angle_gamma  109.17952
_cell_volume       103.09872
_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 0.31252 0.06252 0.62503 1.00000
  Fe2 Fe 0.56195 0.31195 0.12390 1.00000
  Fe3 Fe 0.68748 0.93748 0.37497 1.00000
  Fe4 Fe 0.43805 0.68805 0.87610 1.00000
  Co1 Co 0.93578 0.18578 0.87156 1.00000
  Co2 Co 0.06422 0.81422 0.12844 1.00000
  Co3 Co 0.18897 0.43897 0.37793 1.00000
  Co4 Co 0.81103 0.56103 0.62207 1.00000
  H1 H 0.69764 0.43993 0.87390 1.00000
  H2 H 0.17625 0.93396 0.87390 1.00000
  H3 H 0.30236 0.56007 0.12610 1.00000
  H4 H 0.82375 0.06604 0.12610 1.00000
  H5 H 0.94167 0.68493 0.37569 1.00000
  H6 H 0.56598 0.80924 0.62431 1.00000
  H7 H 0.05833 0.31507 0.62431 1.00000
  H8 H 0.43402 0.19076 0.37569 1.00000
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