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KB2H8Rh

Alexandria ALEX

Alex-ID: agm007448059 · Space group: P-1 (#2)

Basic Information

Formula
KB2H8Rh
Alex-ID
agm007448059
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.24
ų
Cell a
4.2955
Å
Cell b
4.8912
Å
Cell c
7.5132
Å
α angle
107.69
°
β angle
100.23
°
γ angle
115.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KB2H8Rh
K
1.00 · 8.3%
B
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-0.1630
eV/atom
Corrected total energy
-49.6820
eV
Raw total energy
-49.6820
eV

Electronic Structure

Indirect band gap
0.2328
eV
Direct band gap
0.2859
eV
DOS at Fermi level
0.3304
Total magnetisation
2.0074
μB

Additional Information

Prototype ID

ABC2D8_375_spg2

Decomposition

K(BH)6 KBH4 BH9 H8Rh3

Computed at

2024-03-05 21:09:38.268331

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: agm007448059).

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 agm007448059
data_agm007448059
_cell_length_a     4.29551
_cell_length_b     4.89123
_cell_length_c     7.51321
_cell_angle_alpha  107.68966
_cell_angle_beta   100.22788
_cell_angle_gamma  115.14416
_cell_volume       127.24243
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  B1 B 0.52969 0.17652 0.23667 1.00000
  B2 B 0.47031 0.82348 0.76333 1.00000
  H1 H 0.61842 0.30784 0.41824 1.00000
  H2 H 0.47098 0.36047 0.16079 1.00000
  H3 H 0.38158 0.69216 0.58176 1.00000
  H4 H 0.24747 0.87972 0.16279 1.00000
  H5 H 0.75253 0.12028 0.83721 1.00000
  H6 H 0.79041 0.15239 0.19393 1.00000
  H7 H 0.20959 0.84761 0.80607 1.00000
  H8 H 0.52902 0.63953 0.83921 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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