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OsRh11

Alexandria ALEX

Alex-ID: agm047634057 · Space group: P-1 (#2)

Basic Information

Formula
OsRh11
Alex-ID
agm047634057
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.94
ų
Cell a
4.7052
Å
Cell b
6.0727
Å
Cell c
6.6478
Å
α angle
111.40
°
β angle
90.07
°
γ angle
104.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsRh11
Os
1.00 · 8.3%
Rh
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-92.0179
eV
Raw total energy
-92.0179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_35_spg8

Decomposition

OsRh8 Rh

Computed at

2024-11-02 21:19:35.802047

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: agm047634057).

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 agm047634057
data_agm047634057
_cell_length_a     4.70522
_cell_length_b     6.07273
_cell_length_c     6.64784
_cell_angle_alpha  111.40280
_cell_angle_beta   90.06907
_cell_angle_gamma  104.90691
_cell_volume       169.94385
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.08327 0.75140 0.58593 1.00000
  Rh2 Rh 0.91673 0.24860 0.41407 1.00000
  Rh3 Rh 0.41774 0.75301 0.91796 1.00000
  Rh4 Rh 0.58226 0.24699 0.08204 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
  Rh6 Rh 0.83288 0.50354 0.83482 1.00000
  Rh7 Rh 0.24862 0.24776 0.75106 1.00000
  Rh8 Rh 0.67194 0.99800 0.66843 1.00000
  Rh9 Rh 0.16712 0.49646 0.16518 1.00000
  Rh10 Rh 0.32806 0.00200 0.33157 1.00000
  Rh11 Rh 0.75138 0.75224 0.24894 1.00000
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