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SrFe2Rh

Alexandria ALEX

Alex-ID: agm002829217 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrFe2Rh
Alex-ID
agm002829217
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
184.25
ų
Cell a
4.6417
Å
Cell b
4.6417
Å
Cell c
9.1597
Å
α angle
75.32
°
β angle
75.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrFe2Rh
Sr
2.00 · 25.0%
Rh
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6162
eV/atom
Formation energy
0.4942
eV/atom
Corrected total energy
-47.9787
eV
Raw total energy
-47.9787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.8682
Total magnetisation
11.6381
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Sr5Rh2 Fe SrRh2

Computed at

2017-01-21 12:01:48

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: agm002829217).

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 agm002829217
data_agm002829217
_cell_length_a     4.64173
_cell_length_b     4.64173
_cell_length_c     9.15967
_cell_angle_alpha  75.32246
_cell_angle_beta   75.32246
_cell_angle_gamma  90.00000
_cell_volume       184.24575
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.87511 0.12500 0.25000 1.00000
  Fe2 Fe 0.87489 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.12489 0.75000 1.00000
  Fe4 Fe 0.87500 0.12511 0.75000 1.00000
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