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SrRh(SeO4)2

Alexandria ALEX

Alex-ID: agm004877458 · Space group: R-3 (#148)

Basic Information

Formula
SrRh(SeO4)2
Alex-ID
agm004877458
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
161.63
ų
Cell a
5.1345
Å
Cell b
5.1345
Å
Cell c
7.6748
Å
α angle
70.46
°
β angle
70.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrRh(SeO4)2
Sr
1.00 · 8.3%
Rh
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
-1.4329
eV/atom
Corrected total energy
-72.8825
eV
Raw total energy
-67.2642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
4.7469
Total magnetisation
0.9602
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

SrSeO4 RhO2 SeO2

Computed at

2023-01-07 19:23:50.789661

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: agm004877458).

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 agm004877458
data_agm004877458
_cell_length_a     5.13449
_cell_length_b     5.13449
_cell_length_c     7.67483
_cell_angle_alpha  70.45773
_cell_angle_beta   70.45773
_cell_angle_gamma  60.00000
_cell_volume       161.62606
_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 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.26514 0.26514 0.20458 1.00000
  Se2 Se 0.73486 0.73486 0.79542 1.00000
  O1 O 0.18618 0.18618 0.44147 1.00000
  O2 O 0.63279 0.26520 0.16978 1.00000
  O3 O 0.81382 0.81382 0.55853 1.00000
  O4 O 0.93224 0.63279 0.16978 1.00000
  O5 O 0.06776 0.36721 0.83022 1.00000
  O6 O 0.26520 0.93224 0.16978 1.00000
  O7 O 0.73480 0.06776 0.83022 1.00000
  O8 O 0.36721 0.73480 0.83022 1.00000
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