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FeRhS

Alexandria ALEX

Alex-ID: agm002129762 · Space group: P1 (#1)

Basic Information

Formula
FeRhS
Alex-ID
agm002129762
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
82.60
ų
Cell a
4.0662
Å
Cell b
4.1008
Å
Cell c
5.2821
Å
α angle
82.97
°
β angle
83.51
°
γ angle
71.42
°

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
0.2836
eV/atom
Formation energy
-0.2881
eV/atom
Corrected total energy
-41.6115
eV
Raw total energy
-40.2846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.8451
Total magnetisation
3.6712
μB

Additional Information

Prototype ID

ABC_7117_spg1

Decomposition

FeRh7 Rh17S15 FeS

Computed at

2021-11-16 21:13:03

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: agm002129762).

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 agm002129762
data_agm002129762
_cell_length_a     4.06623
_cell_length_b     4.10076
_cell_length_c     5.28210
_cell_angle_alpha  82.97028
_cell_angle_beta   83.50547
_cell_angle_gamma  71.42019
_cell_volume       82.60158
_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 0.99815 0.25819 0.14526 1.00000
  S2 S 0.46206 0.70094 0.55427 1.00000
  Rh1 Rh 0.61153 0.12536 0.70342 1.00000
  Rh2 Rh 0.18413 0.70606 0.96764 1.00000
  Fe1 Fe 0.55367 0.05146 0.20792 1.00000
  Fe2 Fe 0.02515 0.53020 0.48272 1.00000
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