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Fe3H2Rh

Alexandria ALEX

Alex-ID: agm005688541 · Space group: C2/m (#12)

Basic Information

Formula
Fe3H2Rh
Alex-ID
agm005688541
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.29
ų
Cell a
2.7588
Å
Cell b
6.0392
Å
Cell c
9.0719
Å
α angle
128.99
°
β angle
90.00
°
γ angle
103.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3H2Rh
Fe
6.00 · 50.0%
H
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-78.2067
eV
Raw total energy
-78.2067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
7.5123
Total magnetisation
16.2870
μB

Additional Information

Prototype ID

AB2C3_1223_spg12

Decomposition

FeH3Rh2 FeH Fe2Rh

Computed at

2023-07-09 21:52:50.109197

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: agm005688541).

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 agm005688541
data_agm005688541
_cell_length_a     2.75880
_cell_length_b     6.03918
_cell_length_c     9.07194
_cell_angle_alpha  128.98988
_cell_angle_beta   90.00000
_cell_angle_gamma  103.20336
_cell_volume       112.29290
_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 0.93417 0.86835 0.80176 1.00000
  Fe2 Fe 0.06583 0.13165 0.19824 1.00000
  Fe3 Fe 0.34071 0.68142 0.93444 1.00000
  Fe4 Fe 0.65929 0.31858 0.06556 1.00000
  Fe5 Fe 0.20021 0.40041 0.56608 1.00000
  Fe6 Fe 0.79979 0.59959 0.43392 1.00000
  H1 H 0.12801 0.25601 0.88082 1.00000
  H2 H 0.87199 0.74399 0.11918 1.00000
  H3 H 0.40326 0.80652 0.47190 1.00000
  H4 H 0.59674 0.19348 0.52810 1.00000
  Rh1 Rh 0.58020 0.16039 0.71195 1.00000
  Rh2 Rh 0.41980 0.83961 0.28805 1.00000
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