Navigation

HEAS Data Platform · Materials Science Database

B2HRh6

Alexandria ALEX

Alex-ID: agm005663153 · Space group: P-3 (#147)

Basic Information

Formula
B2HRh6
Alex-ID
agm005663153
Elements
3
Sites
9
Space group
P-3 (#147)
Crystal system
trigonal
Volume
105.70
ų
Cell a
2.8212
Å
Cell b
6.5773
Å
Cell c
6.5773
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2HRh6
B
2.00 · 22.2%
H
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
0.0086
eV/atom
Corrected total energy
-60.6259
eV
Raw total energy
-60.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1523_spg164

Decomposition

BRh2 BHRh2 Rh

Computed at

2023-07-07 09:36:19.880948

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: agm005663153).

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 agm005663153
data_agm005663153
_cell_length_a     2.82123
_cell_length_b     6.57731
_cell_length_c     6.57731
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.69752
_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 0.24503 0.66667 0.33333 1.00000
  B2 B 0.75497 0.33333 0.66667 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25946 0.60268 0.71852 1.00000
  Rh2 Rh 0.25946 0.11584 0.39732 1.00000
  Rh3 Rh 0.25946 0.28148 0.88416 1.00000
  Rh4 Rh 0.74054 0.39732 0.28148 1.00000
  Rh5 Rh 0.74054 0.88416 0.60268 1.00000
  Rh6 Rh 0.74054 0.71852 0.11584 1.00000
Get direct link