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FeCo4H

Alexandria ALEX

Alex-ID: agm005806017 · Space group: C2/m (#12)

Basic Information

Formula
FeCo4H
Alex-ID
agm005806017
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.13
ų
Cell a
4.9959
Å
Cell b
4.1179
Å
Cell c
6.5407
Å
α angle
108.09
°
β angle
67.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo4H
Fe
2.00 · 16.7%
Co
8.00 · 66.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
0.1086
eV/atom
Corrected total energy
-79.0916
eV
Raw total energy
-79.0916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.2416
Total magnetisation
17.1426
μB

Additional Information

Prototype ID

ABC4_1120_spg12

Decomposition

FeCo FeCo3H4 Co

Computed at

2023-07-10 02:14:19.054820

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: agm005806017).

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 agm005806017
data_agm005806017
_cell_length_a     4.99586
_cell_length_b     4.11793
_cell_length_c     6.54070
_cell_angle_alpha  108.08627
_cell_angle_beta   67.54824
_cell_angle_gamma  90.00001
_cell_volume       117.13372
_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 0.80335 0.19226 0.39329 1.00000
  Fe2 Fe 0.19665 0.80774 0.60671 1.00000
  Co1 Co 0.68714 0.81522 0.62573 1.00000
  Co2 Co 0.64088 0.61936 0.23310 1.00000
  Co3 Co 0.77111 0.00000 1.00000 1.00000
  Co4 Co 0.87398 0.38064 0.76690 1.00000
  Co5 Co 0.31286 0.18478 0.37427 1.00000
  Co6 Co 0.35912 0.38064 0.76690 1.00000
  Co7 Co 0.22889 1.00000 0.00000 1.00000
  Co8 Co 0.12602 0.61936 0.23310 1.00000
  H1 H 0.55920 0.70047 0.88160 1.00000
  H2 H 0.44080 0.29953 0.11840 1.00000
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