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Fe5HRh4

Alexandria ALEX

Alex-ID: agm007335045 · Space group: C2/m (#12)

Basic Information

Formula
Fe5HRh4
Alex-ID
agm007335045
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.29
ų
Cell a
4.5628
Å
Cell b
4.5628
Å
Cell c
8.0002
Å
α angle
75.03
°
β angle
75.03
°
γ angle
48.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5HRh4
Fe
5.00 · 50.0%
H
1.00 · 10.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
0.0031
eV/atom
Corrected total energy
-74.9276
eV
Raw total energy
-74.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
13.5952
Total magnetisation
15.0866
μB

Additional Information

Prototype ID

AB4C5_508_spg2

Decomposition

FeH3Rh2 Fe2HRh6 Fe2Rh

Computed at

2024-03-06 01:45:08.110832

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: agm007335045).

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 agm007335045
data_agm007335045
_cell_length_a     4.56284
_cell_length_b     4.56284
_cell_length_c     8.00019
_cell_angle_alpha  75.03140
_cell_angle_beta   75.03140
_cell_angle_gamma  48.86222
_cell_volume       120.28739
_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 0.16638 0.16638 0.44282 1.00000
  Fe2 Fe 0.83033 0.83033 0.22736 1.00000
  Fe3 Fe 0.16967 0.16967 0.77264 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  Fe5 Fe 0.83362 0.83362 0.55718 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16848 0.16848 0.11460 1.00000
  Rh2 Rh 0.49505 0.49505 0.33663 1.00000
  Rh3 Rh 0.50495 0.50495 0.66337 1.00000
  Rh4 Rh 0.83152 0.83152 0.88540 1.00000
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