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Fe4CoH3

Alexandria ALEX

Alex-ID: agm006100461 · Space group: Cc (#9)

Basic Information

Formula
Fe4CoH3
Alex-ID
agm006100461
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
124.46
ų
Cell a
4.4726
Å
Cell b
5.0021
Å
Cell c
6.7477
Å
α angle
110.30
°
β angle
90.00
°
γ angle
116.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4CoH3
Fe
8.00 · 50.0%
Co
2.00 · 12.5%
H
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-101.7422
eV
Raw total energy
-101.7422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
11.4395
Total magnetisation
19.8084
μB

Additional Information

Prototype ID

AB3C4_81_spg9

Decomposition

Fe4Co3 FeCo3H4 FeH

Computed at

2023-07-10 08:16:13.464723

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: agm006100461).

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 agm006100461
data_agm006100461
_cell_length_a     4.47255
_cell_length_b     5.00212
_cell_length_c     6.74767
_cell_angle_alpha  110.30281
_cell_angle_beta   90.00000
_cell_angle_gamma  116.55558
_cell_volume       124.46117
_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 0.26401 0.19286 0.93953 1.00000
  Fe2 Fe 0.92885 0.19286 0.43953 1.00000
  Fe3 Fe 0.52656 0.39139 0.63727 1.00000
  Fe4 Fe 0.86483 0.39139 0.13727 1.00000
  Fe5 Fe 0.13399 0.59613 0.83665 1.00000
  Fe6 Fe 0.46214 0.59613 0.33665 1.00000
  Fe7 Fe 0.07643 0.81129 0.53968 1.00000
  Fe8 Fe 0.73487 0.81129 0.03968 1.00000
  Co1 Co 0.66801 0.99968 0.73577 1.00000
  Co2 Co 0.33167 0.99968 0.23577 1.00000
  H1 H 0.69644 0.38252 0.88716 1.00000
  H2 H 0.68607 0.38252 0.38716 1.00000
  H3 H 0.30338 0.60054 0.58896 1.00000
  H4 H 0.29715 0.60054 0.08896 1.00000
  H5 H 0.89867 0.80534 0.78481 1.00000
  H6 H 0.90667 0.80534 0.28481 1.00000
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