Navigation

HEAS Data Platform · Materials Science Database

Ca2CdB2Rh5

Alexandria ALEX

Alex-ID: agm005135963 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ca2CdB2Rh5
Alex-ID
agm005135963
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
300.93
ų
Cell a
3.0203
Å
Cell b
9.9817
Å
Cell c
9.9817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdB2Rh5
Ca
4.00 · 20.0%
Cd
2.00 · 10.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.5115
eV/atom
Corrected total energy
-120.3091
eV
Raw total energy
-120.3091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

CaCd2Rh Ca(Cd2Rh)4 Ca7(B7Rh10)2 CaRh2

Computed at

2022-07-14 13:01:30.907210

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: agm005135963).

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 agm005135963
data_agm005135963
_cell_length_a     3.02032
_cell_length_b     9.98173
_cell_length_c     9.98173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.92936
_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
  Ca1 Ca 0.00000 0.67831 0.17831 1.00000
  Ca2 Ca 0.00000 0.32169 0.82169 1.00000
  Ca3 Ca 0.00000 0.17831 0.32169 1.00000
  Ca4 Ca 0.00000 0.82169 0.67831 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12161 0.62161 1.00000
  B2 B 0.00000 0.87839 0.37839 1.00000
  B3 B 0.00000 0.62161 0.87839 1.00000
  B4 B 0.00000 0.37839 0.12161 1.00000
  Rh1 Rh 0.50000 0.23106 0.06916 1.00000
  Rh2 Rh 0.50000 0.76894 0.93084 1.00000
  Rh3 Rh 0.50000 0.06916 0.76894 1.00000
  Rh4 Rh 0.50000 0.73106 0.43084 1.00000
  Rh5 Rh 0.50000 0.93084 0.23106 1.00000
  Rh6 Rh 0.50000 0.26894 0.56916 1.00000
  Rh7 Rh 0.50000 0.56916 0.73106 1.00000
  Rh8 Rh 0.50000 0.43084 0.26894 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
Get direct link