Navigation

HEAS Data Platform · Materials Science Database

Fe2H4Rh

Alexandria ALEX

Alex-ID: agm007285785 · Space group: Cmcm (#63)

Basic Information

Formula
Fe2H4Rh
Alex-ID
agm007285785
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
121.08
ų
Cell a
5.1651
Å
Cell b
5.1651
Å
Cell c
4.5465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
86.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2H4Rh
Fe
4.00 · 28.6%
H
8.00 · 57.1%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
0.1012
eV/atom
Corrected total energy
-73.0551
eV
Raw total energy
-73.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.0754
Total magnetisation
11.7812
μB

Additional Information

Prototype ID

AB2C4_2493_spg11

Decomposition

FeH3Rh2 FeH H8Rh3

Computed at

2024-05-04 01:59:39.045114

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: agm007285785).

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 agm007285785
data_agm007285785
_cell_length_a     5.16509
_cell_length_b     5.16509
_cell_length_c     4.54649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  86.62731
_cell_volume       121.08164
_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 0.02398 0.37480 0.75000 1.00000
  Fe2 Fe 0.62520 0.97602 0.25000 1.00000
  Fe3 Fe 0.97602 0.62520 0.25000 1.00000
  Fe4 Fe 0.37480 0.02398 0.75000 1.00000
  H1 H 0.68411 0.16319 0.75000 1.00000
  H2 H 0.83681 0.31589 0.25000 1.00000
  H3 H 0.31589 0.83681 0.25000 1.00000
  H4 H 0.16319 0.68411 0.75000 1.00000
  H5 H 0.70564 0.70564 0.49964 1.00000
  H6 H 0.29436 0.29436 0.50036 1.00000
  H7 H 0.70564 0.70564 0.00036 1.00000
  H8 H 0.29436 0.29436 0.99964 1.00000
  Rh1 Rh 0.88397 0.88397 0.75000 1.00000
  Rh2 Rh 0.11603 0.11603 0.25000 1.00000
Get direct link