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Fe(H3Rh4)2

Alexandria ALEX

Alex-ID: agm072552768 · Space group: R-3 (#148)

Basic Information

Formula
Fe(H3Rh4)2
Alex-ID
agm072552768
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
147.47
ų
Cell a
5.2933
Å
Cell b
5.2933
Å
Cell c
5.2933
Å
α angle
93.45
°
β angle
93.45
°
γ angle
93.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(H3Rh4)2
Fe
1.00 · 6.7%
H
6.00 · 40.0%
Rh
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
0.0567
eV/atom
Corrected total energy
-85.8624
eV
Raw total energy
-85.8624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6765
Total magnetisation
5.8995
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Fe2HRh6 FeRh7 H8Rh3

Computed at

2024-10-06 09:03:35.239394

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: agm072552768).

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 agm072552768
data_agm072552768
_cell_length_a     5.29331
_cell_length_b     5.29331
_cell_length_c     5.29331
_cell_angle_alpha  93.44938
_cell_angle_beta   93.44938
_cell_angle_gamma  93.44938
_cell_volume       147.47418
_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
  H1 H 0.61967 0.36293 0.21833 1.00000
  H2 H 0.21833 0.61967 0.36293 1.00000
  H3 H 0.36293 0.21833 0.61967 1.00000
  H4 H 0.38033 0.63707 0.78167 1.00000
  H5 H 0.78167 0.38033 0.63707 1.00000
  H6 H 0.63707 0.78167 0.38033 1.00000
  Rh1 Rh 0.28722 0.28722 0.28722 1.00000
  Rh2 Rh 0.71278 0.71278 0.71278 1.00000
  Rh3 Rh 0.10894 0.39995 0.77696 1.00000
  Rh4 Rh 0.77696 0.10894 0.39995 1.00000
  Rh5 Rh 0.39995 0.77696 0.10894 1.00000
  Rh6 Rh 0.89106 0.60005 0.22304 1.00000
  Rh7 Rh 0.22304 0.89106 0.60005 1.00000
  Rh8 Rh 0.60005 0.22304 0.89106 1.00000
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