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Fe3H9Rh4

Alexandria ALEX

Alex-ID: agm006366147 · Space group: C2 (#5)

Basic Information

Formula
Fe3H9Rh4
Alex-ID
agm006366147
Elements
3
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
124.30
ų
Cell a
4.7504
Å
Cell b
4.7504
Å
Cell c
8.7601
Å
α angle
61.61
°
β angle
61.61
°
γ angle
47.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3H9Rh4
Fe
3.00 · 18.8%
H
9.00 · 56.3%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.0177
eV/atom
Corrected total energy
-84.2352
eV
Raw total energy
-84.2352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.7753
Total magnetisation
9.5942
μB

Additional Information

Prototype ID

A3B4C9_100_spg5

Decomposition

FeH3Rh2 FeH H8Rh3

Computed at

2024-02-25 06:09:39

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: agm006366147).

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 agm006366147
data_agm006366147
_cell_length_a     4.75040
_cell_length_b     4.75040
_cell_length_c     8.76015
_cell_angle_alpha  61.60811
_cell_angle_beta   61.60811
_cell_angle_gamma  47.36969
_cell_volume       124.30081
_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 0.14733 0.11970 0.12292 1.00000
  Fe2 Fe 0.88030 0.85267 0.87708 1.00000
  Fe3 Fe 0.51397 0.48603 0.00000 1.00000
  H1 H 0.29622 0.27076 0.23225 1.00000
  H2 H 0.57266 0.59239 0.42231 1.00000
  H3 H 0.87156 0.84360 0.40987 1.00000
  H4 H 0.15640 0.12844 0.59013 1.00000
  H5 H 0.40761 0.42734 0.57769 1.00000
  H6 H 0.72924 0.70378 0.76775 1.00000
  H7 H 0.01466 0.98534 0.00000 1.00000
  H8 H 0.62988 0.60004 0.15234 1.00000
  H9 H 0.39996 0.37012 0.84766 1.00000
  Rh1 Rh 0.61632 0.59060 0.61926 1.00000
  Rh2 Rh 0.22807 0.20170 0.77824 1.00000
  Rh3 Rh 0.40940 0.38368 0.38074 1.00000
  Rh4 Rh 0.79830 0.77193 0.22176 1.00000
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