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Cd(BRh2)3

Alexandria ALEX

Alex-ID: agm006094445 · Space group: R3 (#146)

Basic Information

Formula
Cd(BRh2)3
Alex-ID
agm006094445
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
132.05
ų
Cell a
5.5199
Å
Cell b
5.5199
Å
Cell c
5.9327
Å
α angle
90.00
°
β angle
117.72
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(BRh2)3
Cd
1.00 · 10.0%
B
3.00 · 30.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.1741
eV/atom
Corrected total energy
-66.8056
eV
Raw total energy
-66.8056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_142_spg146

Decomposition

B3Rh4 BRh2 Cd3B2Rh5

Computed at

2023-09-07 09:40:51

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: agm006094445).

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 agm006094445
data_agm006094445
_cell_length_a     5.51993
_cell_length_b     5.51994
_cell_length_c     5.93274
_cell_angle_alpha  90.00002
_cell_angle_beta   117.72384
_cell_angle_gamma  120.00007
_cell_volume       132.04515
_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
  Cd1 Cd 0.83543 0.91771 0.75314 1.00000
  B1 B 0.66660 0.33330 0.99990 1.00000
  B2 B 0.34188 0.67094 0.01281 1.00000
  B3 B 0.27077 0.13539 0.40615 1.00000
  Rh1 Rh 0.33017 0.42723 0.71486 1.00000
  Rh2 Rh 0.15115 0.72815 0.22780 1.00000
  Rh3 Rh 0.80480 0.07665 0.22780 1.00000
  Rh4 Rh 0.28763 0.90294 0.71486 1.00000
  Rh5 Rh 0.81193 0.38469 0.71486 1.00000
  Rh6 Rh 0.49965 0.42300 0.22780 1.00000
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