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Sr2La2Fe(RhO4)3

Alexandria ALEX

Alex-ID: agm010762085 · Space group: P1 (#1)

Basic Information

Formula
Sr2La2Fe(RhO4)3
Alex-ID
agm010762085
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
253.14
ų
Cell a
5.5936
Å
Cell b
5.6948
Å
Cell c
7.9472
Å
α angle
90.55
°
β angle
90.04
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2La2Fe(RhO4)3
Sr
2.00 · 10.0%
La
2.00 · 10.0%
Fe
1.00 · 5.0%
Rh
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-2.3922
eV/atom
Corrected total energy
-151.0929
eV
Raw total energy
-139.9324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
12.2105
Total magnetisation
7.0666
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

SrLaFeRhO6 Sr2Rh3O8 La3FeO6 Sr4FeRh2O9 LaRhO3

Computed at

2024-03-21 17:25:21.699782

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: agm010762085).

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 agm010762085
data_agm010762085
_cell_length_a     5.59361
_cell_length_b     5.69478
_cell_length_c     7.94721
_cell_angle_alpha  90.54846
_cell_angle_beta   90.03612
_cell_angle_gamma  89.98457
_cell_volume       253.14181
_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 0.49671 0.45920 0.75539 1.00000
  Sr2 Sr 0.98778 0.04311 0.24454 1.00000
  La1 La 0.01540 0.95018 0.75400 1.00000
  La2 La 0.50637 0.54682 0.24622 1.00000
  Fe1 Fe 0.99975 0.49727 0.00017 1.00000
  Rh1 Rh 0.50041 0.00229 0.50009 1.00000
  Rh2 Rh 0.00072 0.49877 0.49988 1.00000
  Rh3 Rh 0.49902 0.00183 0.99994 1.00000
  O1 O 0.93367 0.52382 0.75110 1.00000
  O2 O 0.59369 0.01941 0.75036 1.00000
  O3 O 0.08206 0.48532 0.24819 1.00000
  O4 O 0.41760 0.96993 0.25001 1.00000
  O5 O 0.70705 0.29283 0.04158 1.00000
  O6 O 0.79651 0.79321 0.45561 1.00000
  O7 O 0.29669 0.70678 0.54591 1.00000
  O8 O 0.20768 0.21071 0.95848 1.00000
  O9 O 0.28185 0.71719 0.96301 1.00000
  O10 O 0.19824 0.20060 0.54533 1.00000
  O11 O 0.69826 0.30084 0.45313 1.00000
  O12 O 0.78052 0.77989 0.03706 1.00000
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