Navigation

HEAS Data Platform · Materials Science Database

Fe3SnRh4

Alexandria ALEX

Alex-ID: agm017456828 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe3SnRh4
Alex-ID
agm017456828
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.72
ų
Cell a
6.7790
Å
Cell b
6.7790
Å
Cell c
6.7790
Å
α angle
142.30
°
β angle
142.30
°
γ angle
54.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3SnRh4
Fe
3.00 · 37.5%
Sn
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-59.9359
eV
Raw total energy
-59.9359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.8827
Total magnetisation
12.2279
μB

Additional Information

Prototype ID

AB3C4_304_spg12

Decomposition

Fe4Rh3 FeSnRh2 FeRh3

Computed at

2024-09-13 13:45:15.672357

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: agm017456828).

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 agm017456828
data_agm017456828
_cell_length_a     6.77900
_cell_length_b     6.77900
_cell_length_c     6.77900
_cell_angle_alpha  142.29833
_cell_angle_beta   142.29833
_cell_angle_gamma  54.37967
_cell_volume       115.71505
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75388 0.75388 0.00000 1.00000
  Fe3 Fe 0.24612 0.24612 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.37009 0.87009 0.50000 1.00000
  Rh2 Rh 0.62991 0.12991 0.50000 1.00000
  Rh3 Rh 0.12991 0.62991 0.50000 1.00000
  Rh4 Rh 0.87009 0.37009 0.50000 1.00000
Get direct link