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B(Ru3Rh4)2

Alexandria ALEX

Alex-ID: agm071917455 · Space group: R-3 (#148)

Basic Information

Formula
B(Ru3Rh4)2
Alex-ID
agm071917455
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
206.01
ų
Cell a
6.1455
Å
Cell b
6.1455
Å
Cell c
6.1455
Å
α angle
72.73
°
β angle
72.73
°
γ angle
72.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B(Ru3Rh4)2
B
1.00 · 6.7%
Ru
6.00 · 40.0%
Rh
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.0188
eV/atom
Corrected total energy
-121.4259
eV
Raw total energy
-121.4259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

RuRh BRh2

Computed at

2024-10-11 07:17:00.913905

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: agm071917455).

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 agm071917455
data_agm071917455
_cell_length_a     6.14551
_cell_length_b     6.14551
_cell_length_c     6.14551
_cell_angle_alpha  72.72533
_cell_angle_beta   72.72533
_cell_angle_gamma  72.72533
_cell_volume       206.01105
_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 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.81048 0.53023 0.40072 1.00000
  Ru2 Ru 0.53023 0.40072 0.81048 1.00000
  Ru3 Ru 0.40072 0.81048 0.53023 1.00000
  Ru4 Ru 0.18952 0.46977 0.59928 1.00000
  Ru5 Ru 0.46977 0.59928 0.18952 1.00000
  Ru6 Ru 0.59928 0.18952 0.46977 1.00000
  Rh1 Rh 0.74472 0.74472 0.74472 1.00000
  Rh2 Rh 0.25528 0.25528 0.25528 1.00000
  Rh3 Rh 0.11722 0.66070 0.96111 1.00000
  Rh4 Rh 0.66070 0.96111 0.11722 1.00000
  Rh5 Rh 0.96111 0.11722 0.66070 1.00000
  Rh6 Rh 0.88278 0.33930 0.03889 1.00000
  Rh7 Rh 0.33930 0.03889 0.88278 1.00000
  Rh8 Rh 0.03889 0.88278 0.33930 1.00000
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