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FeH4Rh

Alexandria ALEX

Alex-ID: agm007358315 · Space group: P-1 (#2)

Basic Information

Formula
FeH4Rh
Alex-ID
agm007358315
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
84.82
ų
Cell a
4.6867
Å
Cell b
4.6959
Å
Cell c
4.3890
Å
α angle
70.79
°
β angle
72.68
°
γ angle
72.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH4Rh
Fe
2.00 · 16.7%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.0077
eV/atom
Corrected total energy
-57.6384
eV
Raw total energy
-57.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.5059
Total magnetisation
5.9560
μB

Additional Information

Prototype ID

ABC4_2362_spg15

Decomposition

FeH H8Rh3 H2

Computed at

2024-03-26 03:44:13.246073

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: agm007358315).

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 agm007358315
data_agm007358315
_cell_length_a     4.68674
_cell_length_b     4.69592
_cell_length_c     4.38901
_cell_angle_alpha  70.78708
_cell_angle_beta   72.67566
_cell_angle_gamma  72.43536
_cell_volume       84.82326
_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 0.71623 0.95906 0.16984 1.00000
  Fe2 Fe 0.28377 0.04094 0.83016 1.00000
  H1 H 0.49361 0.71680 0.10518 1.00000
  H2 H 0.02061 0.75809 0.89274 1.00000
  H3 H 0.02007 0.73668 0.43229 1.00000
  H4 H 0.51566 0.76411 0.56782 1.00000
  H5 H 0.48434 0.23589 0.43218 1.00000
  H6 H 0.97993 0.26332 0.56771 1.00000
  H7 H 0.97939 0.24191 0.10726 1.00000
  H8 H 0.50639 0.28320 0.89482 1.00000
  Rh1 Rh 0.21352 0.44427 0.20742 1.00000
  Rh2 Rh 0.78648 0.55573 0.79258 1.00000
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