Navigation

HEAS Data Platform · Materials Science Database

Fe3HRh

Alexandria ALEX

Alex-ID: agm007411044 · Space group: Imma (#74)

Basic Information

Formula
Fe3HRh
Alex-ID
agm007411044
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.98
ų
Cell a
8.0880
Å
Cell b
8.0880
Å
Cell c
8.0880
Å
α angle
152.95
°
β angle
154.35
°
γ angle
37.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3HRh
Fe
6.00 · 60.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-71.7853
eV
Raw total energy
-71.7853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.0104
Total magnetisation
16.0385
μB

Additional Information

Prototype ID

ABC3_254_spg12

Decomposition

FeH Fe2Rh

Computed at

2024-03-16 09:05:16.118643

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: agm007411044).

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 agm007411044
data_agm007411044
_cell_length_a     8.08802
_cell_length_b     8.08802
_cell_length_c     8.08802
_cell_angle_alpha  152.95327
_cell_angle_beta   154.35205
_cell_angle_gamma  37.61719
_cell_volume       103.97858
_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 0.31183 0.56183 0.75000 1.00000
  Fe2 Fe 0.68817 0.43817 0.25000 1.00000
  Fe3 Fe 0.18803 0.93803 0.25000 1.00000
  Fe4 Fe 0.81197 0.06197 0.75000 1.00000
  Fe5 Fe 0.56311 0.81311 0.75000 1.00000
  Fe6 Fe 0.43689 0.18689 0.25000 1.00000
  H1 H 0.31147 0.06147 0.25000 1.00000
  H2 H 0.68853 0.93853 0.75000 1.00000
  Rh1 Rh 0.06308 0.31308 0.75000 1.00000
  Rh2 Rh 0.93692 0.68692 0.25000 1.00000
Get direct link