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SbRh5

Alexandria ALEX

Alex-ID: agm005458780 · Space group: P6/mmm (#191)

Basic Information

Formula
SbRh5
Alex-ID
agm005458780
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
100.91
ų
Cell a
5.1093
Å
Cell b
5.1093
Å
Cell c
4.4637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbRh5
Sb
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4397
eV/atom
Formation energy
0.2547
eV/atom
Corrected total energy
-39.3515
eV
Raw total energy
-39.3515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

SbRh2 Rh

Computed at

2023-03-21 18:42:03.714970

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: agm005458780).

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 agm005458780
data_agm005458780
_cell_length_a     5.10933
_cell_length_b     5.10933
_cell_length_c     4.46367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       100.91385
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33333 0.66667 0.00000 1.00000
  Rh2 Rh 0.66667 0.33333 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.00000 0.50000 0.50000 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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