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Fe3Co4H9

Alexandria ALEX

Alex-ID: agm005580972 · Space group: R3 (#146)

Basic Information

Formula
Fe3Co4H9
Alex-ID
agm005580972
Elements
3
Sites
16
Space group
R3 (#146)
Crystal system
trigonal
Volume
101.65
ų
Cell a
4.2210
Å
Cell b
4.2210
Å
Cell c
7.0239
Å
α angle
72.51
°
β angle
72.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Co4H9
Fe
3.00 · 18.8%
Co
4.00 · 25.0%
H
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-82.7647
eV
Raw total energy
-82.7647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.4491
Total magnetisation
11.0508
μB

Additional Information

Prototype ID

A3B4C9_47_spg146

Decomposition

FeCo3H4 H2 FeH

Computed at

2023-06-08 14:56:11.537810

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: agm005580972).

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 agm005580972
data_agm005580972
_cell_length_a     4.22102
_cell_length_b     4.22102
_cell_length_c     7.02390
_cell_angle_alpha  72.51382
_cell_angle_beta   72.51382
_cell_angle_gamma  60.00001
_cell_volume       101.64616
_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 0.98181 0.98181 0.05458 1.00000
  Fe2 Fe 0.85396 0.85396 0.43813 1.00000
  Fe3 Fe 0.45802 0.45802 0.62593 1.00000
  Co1 Co 0.58932 0.58932 0.23203 1.00000
  Co2 Co 0.11848 0.11848 0.64455 1.00000
  Co3 Co 0.25221 0.25221 0.24336 1.00000
  Co4 Co 0.72466 0.72466 0.82601 1.00000
  H1 H 0.98139 0.42406 0.06387 1.00000
  H2 H 0.53068 0.98139 0.06387 1.00000
  H3 H 0.42406 0.53068 0.06387 1.00000
  H4 H 0.86197 0.29209 0.43297 1.00000
  H5 H 0.41297 0.86197 0.43297 1.00000
  H6 H 0.29209 0.41297 0.43297 1.00000
  H7 H 0.73685 0.33050 0.80784 1.00000
  H8 H 0.33050 0.12482 0.80784 1.00000
  H9 H 0.12482 0.73685 0.80784 1.00000
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