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SbRh2

Alexandria ALEX

Alex-ID: agm002180482 · Space group: Pnma (#62)

Basic Information

Formula
SbRh2
Alex-ID
agm002180482
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
197.17
ų
Cell a
4.2153
Å
Cell b
5.8200
Å
Cell c
8.0368
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbRh2
Sb
4.00 · 33.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3701
eV/atom
Corrected total energy
-79.7428
eV
Raw total energy
-79.7428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.3380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

SbRh2

Computed at

2018-06-17 15:01:35

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: agm002180482).

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 agm002180482
data_agm002180482
_cell_length_a     4.21534
_cell_length_b     5.82003
_cell_length_c     8.03676
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99207
_cell_angle_gamma  90.00000
_cell_volume       197.16916
_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 0.49987 0.25443 0.85759 1.00000
  Sb2 Sb 0.50013 0.75443 0.14241 1.00000
  Sb3 Sb 0.00008 0.68366 0.64242 1.00000
  Sb4 Sb 0.99992 0.18366 0.35758 1.00000
  Rh1 Rh 0.00017 0.00931 0.04938 1.00000
  Rh2 Rh 0.99983 0.50931 0.95062 1.00000
  Rh3 Rh 0.99995 0.12785 0.68075 1.00000
  Rh4 Rh 0.00005 0.62785 0.31925 1.00000
  Rh5 Rh 0.49989 0.92876 0.45060 1.00000
  Rh6 Rh 0.50011 0.42876 0.54940 1.00000
  Rh7 Rh 0.50000 0.81028 0.81924 1.00000
  Rh8 Rh 0.50000 0.31028 0.18076 1.00000
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