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B2H7Rh2

Alexandria ALEX

Alex-ID: agm006348115 · Space group: P-1 (#2)

Basic Information

Formula
B2H7Rh2
Alex-ID
agm006348115
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.32
ų
Cell a
4.8245
Å
Cell b
5.3701
Å
Cell c
5.2016
Å
α angle
85.16
°
β angle
123.26
°
γ angle
113.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2H7Rh2
B
2.00 · 18.2%
H
7.00 · 63.6%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
0.0846
eV/atom
Corrected total energy
-49.8049
eV
Raw total energy
-49.8049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1532_spg12

Decomposition

BH9 H8Rh3 BRh

Computed at

2024-02-24 16:28:35

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: agm006348115).

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 agm006348115
data_agm006348115
_cell_length_a     4.82455
_cell_length_b     5.37013
_cell_length_c     5.20159
_cell_angle_alpha  85.15720
_cell_angle_beta   123.26361
_cell_angle_gamma  113.91346
_cell_volume       101.32098
_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 0.63477 0.58498 0.26807 1.00000
  B2 B 0.36523 0.41502 0.73193 1.00000
  H1 H 0.40572 0.67654 0.68952 1.00000
  H2 H 0.17765 0.25021 0.48320 1.00000
  H3 H 0.59428 0.32346 0.31048 1.00000
  H4 H 0.82235 0.74979 0.51680 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.08450 0.68925 0.14181 1.00000
  H7 H 0.91550 0.31075 0.85819 1.00000
  Rh1 Rh 0.77563 0.34850 0.09770 1.00000
  Rh2 Rh 0.22437 0.65150 0.90230 1.00000
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