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HEAS Data Platform · Materials Science Database

FeCo2NiH6

Alexandria ALEX

Alex-ID: agm007249791 · Space group: C2 (#5)

Basic Information

Formula
FeCo2NiH6
Alex-ID
agm007249791
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
69.02
ų
Cell a
4.3326
Å
Cell b
4.3670
Å
Cell c
4.9431
Å
α angle
61.84
°
β angle
64.06
°
γ angle
60.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo2NiH6
Fe
1.00 · 10.0%
Co
2.00 · 20.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-47.6978
eV
Raw total energy
-47.6978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
5.1577
Total magnetisation
3.5826
μB

Additional Information

Prototype ID

ABC2D6_2187_spg1

Decomposition

Ni3H4 NiH4 FeCo3H4 FeH

Computed at

2024-03-26 05:42:55.857821

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: agm007249791).

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 agm007249791
data_agm007249791
_cell_length_a     4.33264
_cell_length_b     4.36704
_cell_length_c     4.94309
_cell_angle_alpha  61.84453
_cell_angle_beta   64.05771
_cell_angle_gamma  60.25224
_cell_volume       69.02165
_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 0.86257 0.39796 0.58356 1.00000
  Co1 Co 0.19089 0.72975 0.58903 1.00000
  Co2 Co 0.52795 0.06624 0.57849 1.00000
  Ni1 Ni 0.69761 0.89808 0.08383 1.00000
  H1 H 0.41619 0.29352 0.83113 1.00000
  H2 H 0.31333 0.12291 0.33182 1.00000
  H3 H 0.78696 0.67297 0.83566 1.00000
  H4 H 0.55811 0.50316 0.33621 1.00000
  H5 H 0.13920 0.93546 0.83403 1.00000
  H6 H 0.92660 0.86162 0.33353 1.00000
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