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HEAS Data Platform · Materials Science Database

FeCo2NiH5

Alexandria ALEX

Alex-ID: agm005158329 · Space group: Cmc2_1 (#36)

Basic Information

Formula
FeCo2NiH5
Alex-ID
agm005158329
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
113.94
ų
Cell a
2.6251
Å
Cell b
6.3261
Å
Cell c
7.0138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo2NiH5
Fe
2.00 · 11.1%
Co
4.00 · 22.2%
Ni
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-88.9234
eV
Raw total energy
-88.9234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.1962
Total magnetisation
8.3971
μB

Additional Information

Prototype ID

ABC2D5_236_spg36

Decomposition

Ni3H4 NiH4 FeCo3H4 FeH

Computed at

2023-01-07 21:25:41.215485

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: agm005158329).

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 agm005158329
data_agm005158329
_cell_length_a     2.62514
_cell_length_b     6.32607
_cell_length_c     7.01381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.97508
_cell_volume       113.94228
_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 0.74945 0.49890 0.46669 1.00000
  Fe2 Fe 0.25055 0.50110 0.96669 1.00000
  Co1 Co 0.91019 0.82038 0.82737 1.00000
  Co2 Co 0.10984 0.21968 0.68911 1.00000
  Co3 Co 0.08981 0.17962 0.32737 1.00000
  Co4 Co 0.89016 0.78032 0.18911 1.00000
  Ni1 Ni 0.55940 0.11879 0.00593 1.00000
  Ni2 Ni 0.44060 0.88121 0.50593 1.00000
  H1 H 0.39798 0.79596 0.00296 1.00000
  H2 H 0.66513 0.33025 0.83845 1.00000
  H3 H 0.49832 0.99664 0.74949 1.00000
  H4 H 0.23719 0.47439 0.64296 1.00000
  H5 H 0.87242 0.74483 0.60101 1.00000
  H6 H 0.60202 0.20404 0.50296 1.00000
  H7 H 0.33487 0.66975 0.33845 1.00000
  H8 H 0.50168 0.00336 0.24949 1.00000
  H9 H 0.76281 0.52561 0.14296 1.00000
  H10 H 0.12758 0.25517 0.10101 1.00000
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