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Fe3(CoH4)2

Alexandria ALEX

Alex-ID: agm007265326 · Space group: C2/m (#12)

Basic Information

Formula
Fe3(CoH4)2
Alex-ID
agm007265326
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.54
ų
Cell a
4.6256
Å
Cell b
4.6256
Å
Cell c
4.3928
Å
α angle
96.79
°
β angle
96.79
°
γ angle
63.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(CoH4)2
Fe
3.00 · 23.1%
Co
2.00 · 15.4%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
0.0497
eV/atom
Corrected total energy
-64.9071
eV
Raw total energy
-64.9071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.8491
Total magnetisation
8.6904
μB

Additional Information

Prototype ID

A2B3C8_274_spg12

Decomposition

FeCo3H4 H2 FeH

Computed at

2024-05-09 21:38:31.499413

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: agm007265326).

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 agm007265326
data_agm007265326
_cell_length_a     4.62565
_cell_length_b     4.62565
_cell_length_c     4.39282
_cell_angle_alpha  96.79492
_cell_angle_beta   96.79492
_cell_angle_gamma  63.83690
_cell_volume       83.53768
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.25719 0.74281 0.50000 1.00000
  Fe3 Fe 0.74281 0.25719 0.50000 1.00000
  Co1 Co 0.66350 0.66350 0.06021 1.00000
  Co2 Co 0.33650 0.33650 0.93979 1.00000
  H1 H 0.35257 0.35257 0.56749 1.00000
  H2 H 0.64743 0.64743 0.43251 1.00000
  H3 H 0.88303 0.88303 0.64890 1.00000
  H4 H 0.11697 0.11697 0.35110 1.00000
  H5 H 0.93869 0.36267 0.84638 1.00000
  H6 H 0.36267 0.93869 0.84638 1.00000
  H7 H 0.63733 0.06131 0.15362 1.00000
  H8 H 0.06131 0.63733 0.15362 1.00000
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