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FeCo(H2Rh)2

Alexandria ALEX

Alex-ID: agm004869971 · Space group: Imma (#74)

Basic Information

Formula
FeCo(H2Rh)2
Alex-ID
agm004869971
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
119.62
ų
Cell a
5.5349
Å
Cell b
5.5349
Å
Cell c
5.5359
Å
α angle
120.00
°
β angle
120.00
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo(H2Rh)2
Fe
2.00 · 12.5%
Co
2.00 · 12.5%
H
8.00 · 50.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.0449
eV/atom
Corrected total energy
-87.2142
eV
Raw total energy
-87.2142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
7.5303
Total magnetisation
8.5072
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

FeCo3H4 FeH3Rh2 Co H8Rh3

Computed at

2023-01-22 00:38:33.279112

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: agm004869971).

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 agm004869971
data_agm004869971
_cell_length_a     5.53486
_cell_length_b     5.53492
_cell_length_c     5.53592
_cell_angle_alpha  120.00413
_cell_angle_beta   120.00433
_cell_angle_gamma  90.27345
_cell_volume       119.61563
_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 0.00001 0.50000 0.99999 1.00000
  Fe2 Fe 0.00001 0.49999 0.50001 1.00000
  Co1 Co 0.50000 0.49999 0.50000 1.00000
  Co2 Co 0.00001 0.00000 0.00000 1.00000
  H1 H 0.23124 0.75974 0.99550 1.00000
  H2 H 0.74025 0.26876 0.50450 1.00000
  H3 H 0.25974 0.73124 0.49550 1.00000
  H4 H 0.76875 0.24026 0.00450 1.00000
  H5 H 0.75144 0.74855 0.97892 1.00000
  H6 H 0.75145 0.74856 0.52108 1.00000
  H7 H 0.24854 0.25144 0.47892 1.00000
  H8 H 0.24856 0.25145 0.02108 1.00000
  Rh1 Rh 0.49999 0.00001 0.00000 1.00000
  Rh2 Rh 0.49999 0.00001 0.50000 1.00000
  Rh3 Rh 0.99999 0.99999 0.49999 1.00000
  Rh4 Rh 0.50001 0.50001 0.00001 1.00000
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