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FeCo3H

Alexandria ALEX

Alex-ID: agm005737293 · Space group: P2_1/m (#11)

Basic Information

Formula
FeCo3H
Alex-ID
agm005737293
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
92.02
ų
Cell a
4.1215
Å
Cell b
4.4186
Å
Cell c
5.0529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo3H
Fe
2.00 · 20.0%
Co
6.00 · 60.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.0095
eV/atom
Corrected total energy
-66.2423
eV
Raw total energy
-66.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3230
Total magnetisation
13.5168
μB

Additional Information

Prototype ID

ABC3_1626_spg11

Decomposition

FeCo FeCo3H4 Co

Computed at

2023-07-04 03:49:21.186642

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: agm005737293).

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 agm005737293
data_agm005737293
_cell_length_a     4.12151
_cell_length_b     4.41860
_cell_length_c     5.05287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.78123
_cell_volume       92.01861
_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 0.23893 0.65465 0.25000 1.00000
  Fe2 Fe 0.76107 0.34535 0.75000 1.00000
  Co1 Co 0.75762 0.83145 0.49971 1.00000
  Co2 Co 0.24238 0.16855 0.50029 1.00000
  Co3 Co 0.75762 0.83145 0.00029 1.00000
  Co4 Co 0.24238 0.16855 0.99971 1.00000
  Co5 Co 0.75845 0.33611 0.25000 1.00000
  Co6 Co 0.24155 0.66389 0.75000 1.00000
  H1 H 0.49791 0.00078 0.25000 1.00000
  H2 H 0.50209 0.99922 0.75000 1.00000
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