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Fe2H7Rh2

Alexandria ALEX

Alex-ID: agm006348680 · Space group: P-1 (#2)

Basic Information

Formula
Fe2H7Rh2
Alex-ID
agm006348680
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
74.73
ų
Cell a
2.9595
Å
Cell b
5.8935
Å
Cell c
5.3512
Å
α angle
126.41
°
β angle
95.78
°
γ angle
86.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2H7Rh2
Fe
2.00 · 18.2%
H
7.00 · 63.6%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
0.0112
eV/atom
Corrected total energy
-54.1827
eV
Raw total energy
-54.1827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
4.9115
Total magnetisation
5.1172
μB

Additional Information

Prototype ID

A2B2C7_318_spg12

Decomposition

FeH3Rh2 FeH H8Rh3

Computed at

2024-02-24 17:02:59

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: agm006348680).

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 agm006348680
data_agm006348680
_cell_length_a     2.95951
_cell_length_b     5.89352
_cell_length_c     5.35122
_cell_angle_alpha  126.41052
_cell_angle_beta   95.77685
_cell_angle_gamma  86.73837
_cell_volume       74.73306
_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 0.27125 0.48885 0.23897 1.00000
  Fe2 Fe 0.72875 0.51115 0.76103 1.00000
  H1 H 0.74981 0.37293 0.99940 1.00000
  H2 H 0.22122 0.37922 0.49400 1.00000
  H3 H 0.25019 0.62707 0.00060 1.00000
  H4 H 0.77878 0.62078 0.50600 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.27760 0.87546 0.49963 1.00000
  H7 H 0.72240 0.12454 0.50037 1.00000
  Rh1 Rh 0.19904 0.00335 0.25467 1.00000
  Rh2 Rh 0.80096 0.99665 0.74533 1.00000
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