Navigation

HEAS Data Platform · Materials Science Database

CdB5Rh6

Alexandria ALEX

Alex-ID: agm006136406 · Space group: C2/m (#12)

Basic Information

Formula
CdB5Rh6
Alex-ID
agm006136406
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.29
ų
Cell a
6.2455
Å
Cell b
6.5901
Å
Cell c
5.3823
Å
α angle
70.15
°
β angle
125.47
°
γ angle
125.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdB5Rh6
B
5.00 · 41.7%
Rh
6.00 · 50.0%
Cd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-0.2724
eV/atom
Corrected total energy
-81.6879
eV
Raw total energy
-81.6879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_139_spg12

Decomposition

Cd3B2Rh5 BRh

Computed at

2023-08-19 03:30:14.860861

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: agm006136406).

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 agm006136406
data_agm006136406
_cell_length_a     6.24548
_cell_length_b     6.59009
_cell_length_c     5.38226
_cell_angle_alpha  70.15302
_cell_angle_beta   125.46896
_cell_angle_gamma  125.82382
_cell_volume       146.28515
_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 0.60385 0.49996 0.20786 1.00000
  B2 B 0.30612 0.99999 0.61226 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.69388 0.00001 0.38774 1.00000
  B5 B 0.39615 0.50004 0.79214 1.00000
  Rh1 Rh 0.88307 0.74513 0.57042 1.00000
  Rh2 Rh 0.68733 0.25490 0.57048 1.00000
  Rh3 Rh 0.58873 0.25991 0.00007 1.00000
  Rh4 Rh 0.41127 0.74009 0.99993 1.00000
  Rh5 Rh 0.31267 0.74510 0.42952 1.00000
  Rh6 Rh 0.11693 0.25487 0.42958 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link