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Sr8Rh2I

Alexandria ALEX

Alex-ID: agm006000482 · Space group: P-1 (#2)

Basic Information

Formula
Sr8Rh2I
Alex-ID
agm006000482
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
502.12
ų
Cell a
5.9038
Å
Cell b
12.0821
Å
Cell c
9.4522
Å
α angle
129.09
°
β angle
96.69
°
γ angle
74.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Rh2I
Sr
8.00 · 72.7%
Rh
2.00 · 18.2%
I
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.2847
eV/atom
Corrected total energy
-32.9003
eV
Raw total energy
-32.9003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2329_spg2

Decomposition

Sr3Rh Sr6Rh SrI2

Computed at

2023-09-30 16:20:29

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: agm006000482).

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 agm006000482
data_agm006000482
_cell_length_a     5.90379
_cell_length_b     12.08212
_cell_length_c     9.45222
_cell_angle_alpha  129.09181
_cell_angle_beta   96.68729
_cell_angle_gamma  74.19323
_cell_volume       502.12340
_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 0.42814 0.64714 0.29158 1.00000
  Sr2 Sr 0.57186 0.35286 0.70838 1.00000
  Sr3 Sr 0.86248 0.68805 0.05088 1.00000
  Sr4 Sr 0.19617 0.06475 0.39182 1.00000
  Sr5 Sr 0.17469 0.62996 0.65084 1.00000
  Sr6 Sr 0.13752 0.31197 0.94911 1.00000
  Sr7 Sr 0.80383 0.93524 0.60816 1.00000
  Sr8 Sr 0.82531 0.37004 0.34916 1.00000
  Rh1 Rh 0.04445 0.39398 0.67674 1.00000
  Rh2 Rh 0.95555 0.60602 0.32324 1.00000
  I1 I 0.00000 0.00000 1.00000 1.00000
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