Navigation

HEAS Data Platform · Materials Science Database

FeRhS

Alexandria ALEX

Alex-ID: agm002129753 · Space group: Cm (#8)

Basic Information

Formula
FeRhS
Alex-ID
agm002129753
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
85.55
ų
Cell a
4.2646
Å
Cell b
2.9724
Å
Cell c
7.5956
Å
α angle
90.00
°
β angle
117.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRhS
S
2.00 · 33.3%
Rh
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3189
eV/atom
Formation energy
-0.2527
eV/atom
Corrected total energy
-41.3996
eV
Raw total energy
-40.0727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
5.5986
Total magnetisation
3.8232
μB

Additional Information

Prototype ID

ABC_5021_spg44

Decomposition

FeRh7 Rh17S15 FeS

Computed at

2021-11-16 20:50:15

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: agm002129753).

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 agm002129753
data_agm002129753
_cell_length_a     4.26458
_cell_length_b     2.97240
_cell_length_c     7.59555
_cell_angle_alpha  90.00000
_cell_angle_beta   117.30619
_cell_angle_gamma  90.00000
_cell_volume       85.55274
_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
  S1 S 0.71918 0.00000 0.77208 1.00000
  S2 S 0.71918 0.50000 0.27208 1.00000
  Rh1 Rh 0.19528 0.00000 0.47936 1.00000
  Rh2 Rh 0.19528 0.50000 0.97936 1.00000
  Fe1 Fe 0.78353 0.00000 0.07760 1.00000
  Fe2 Fe 0.78353 0.50000 0.57760 1.00000
Get direct link