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B3H2Rh3

Alexandria ALEX

Alex-ID: agm006417536 · Space group: Pmma (#51)

Basic Information

Formula
B3H2Rh3
Alex-ID
agm006417536
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
154.21
ų
Cell a
3.3240
Å
Cell b
4.4632
Å
Cell c
10.3945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3H2Rh3
B
6.00 · 37.5%
H
4.00 · 25.0%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2947
eV/atom
Formation energy
-0.0074
eV/atom
Corrected total energy
-97.2508
eV
Raw total energy
-97.2508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
6.1290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1705_spg51

Decomposition

BH9 H8Rh3 BRh

Computed at

2024-02-26 17:16:06

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: agm006417536).

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 agm006417536
data_agm006417536
_cell_length_a     3.32396
_cell_length_b     4.46319
_cell_length_c     10.39451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.20755
_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 0.50000 0.76017 0.88831 1.00000
  B2 B 0.50000 0.23983 0.38831 1.00000
  B3 B 0.50000 0.76017 0.61169 1.00000
  B4 B 0.50000 0.23983 0.11169 1.00000
  B5 B 0.50000 0.55506 0.75000 1.00000
  B6 B 0.50000 0.44494 0.25000 1.00000
  H1 H 0.00000 0.77696 0.35771 1.00000
  H2 H 0.00000 0.22304 0.85771 1.00000
  H3 H 0.00000 0.77696 0.14229 1.00000
  H4 H 0.00000 0.22304 0.64229 1.00000
  Rh1 Rh 0.50000 0.24422 0.91139 1.00000
  Rh2 Rh 0.50000 0.75578 0.41139 1.00000
  Rh3 Rh 0.50000 0.24422 0.58861 1.00000
  Rh4 Rh 0.50000 0.75578 0.08861 1.00000
  Rh5 Rh 0.00000 0.88500 0.75000 1.00000
  Rh6 Rh 0.00000 0.11500 0.25000 1.00000
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