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SnB2RhO6

Alexandria ALEX

Alex-ID: agm002199671 · Space group: R-3 (#148)

Basic Information

Formula
SnB2RhO6
Alex-ID
agm002199671
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
105.62
ų
Cell a
4.8404
Å
Cell b
4.8399
Å
Cell c
5.9090
Å
α angle
65.82
°
β angle
65.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnB2RhO6
B
2.00 · 20.0%
Rh
1.00 · 10.0%
Sn
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-2.0697
eV/atom
Corrected total energy
-75.1554
eV
Raw total energy
-70.9417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

SnO2 B2O3 Rh RhO2

Computed at

2018-07-09 06:41:53

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: agm002199671).

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 agm002199671
data_agm002199671
_cell_length_a     4.84041
_cell_length_b     4.83990
_cell_length_c     5.90900
_cell_angle_alpha  65.82172
_cell_angle_beta   65.81228
_cell_angle_gamma  60.00053
_cell_volume       105.62440
_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
  B1 B 0.74378 0.74388 0.76856 1.00000
  B2 B 0.25621 0.25611 0.23144 1.00000
  Rh1 Rh 0.99999 0.99999 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  O1 O 0.02580 0.45298 0.76219 1.00000
  O2 O 0.45293 0.75902 0.76229 1.00000
  O3 O 0.24090 0.97403 0.23790 1.00000
  O4 O 0.97417 0.54702 0.23781 1.00000
  O5 O 0.54708 0.24097 0.23771 1.00000
  O6 O 0.75909 0.02594 0.76210 1.00000
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