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FeH7Rh4

Alexandria ALEX

Alex-ID: agm007337301 · Space group: Cm (#8)

Basic Information

Formula
FeH7Rh4
Alex-ID
agm007337301
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
96.15
ų
Cell a
5.4071
Å
Cell b
5.4071
Å
Cell c
6.5911
Å
α angle
85.57
°
β angle
85.57
°
γ angle
30.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH7Rh4
Fe
1.00 · 8.3%
H
7.00 · 58.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.0189
eV/atom
Corrected total energy
-60.7731
eV
Raw total energy
-60.7731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.5187
Total magnetisation
3.9748
μB

Additional Information

Prototype ID

AB4C7_907_spg8

Decomposition

FeH3Rh2 Fe2HRh6 H8Rh3

Computed at

2024-03-10 20:28:52.889876

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: agm007337301).

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 agm007337301
data_agm007337301
_cell_length_a     5.40707
_cell_length_b     5.40707
_cell_length_c     6.59114
_cell_angle_alpha  85.56872
_cell_angle_beta   85.56872
_cell_angle_gamma  30.03889
_cell_volume       96.15468
_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 0.98443 0.98443 0.01173 1.00000
  H1 H 0.15980 0.15980 0.15817 1.00000
  H2 H 0.82214 0.82214 0.71015 1.00000
  H3 H 0.93133 0.93133 0.29524 1.00000
  H4 H 0.02342 0.02342 0.55549 1.00000
  H5 H 0.73510 0.73510 0.42249 1.00000
  H6 H 0.57099 0.57099 0.82170 1.00000
  H7 H 0.21483 0.21483 0.79102 1.00000
  Rh1 Rh 0.43202 0.43202 0.68115 1.00000
  Rh2 Rh 0.58224 0.58224 0.32229 1.00000
  Rh3 Rh 0.32292 0.32292 0.28856 1.00000
  Rh4 Rh 0.72078 0.72078 0.94203 1.00000
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