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CdRh3C

Alexandria ALEX

Alex-ID: agm003051671 · Space group: C2/m (#12)

Basic Information

Formula
CdRh3C
Alex-ID
agm003051671
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.99
ų
Cell a
5.7620
Å
Cell b
5.6944
Å
Cell c
6.0014
Å
α angle
120.28
°
β angle
61.71
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRh3C
C
2.00 · 20.0%
Rh
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
0.0879
eV/atom
Corrected total energy
-63.5243
eV
Raw total energy
-63.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
9.5409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_295_spg12

Decomposition

Cd2Rh Rh C

Computed at

2016-03-09 22:06:40

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: agm003051671).

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 agm003051671
data_agm003051671
_cell_length_a     5.76203
_cell_length_b     5.69440
_cell_length_c     6.00142
_cell_angle_alpha  120.27535
_cell_angle_beta   61.71228
_cell_angle_gamma  89.84181
_cell_volume       141.98583
_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
  C1 C 0.00913 0.90554 0.64777 1.00000
  C2 C 0.40575 0.02865 0.85673 1.00000
  Rh1 Rh 0.71452 0.20264 0.73977 1.00000
  Rh2 Rh 0.70032 0.73162 0.76481 1.00000
  Rh3 Rh 0.23065 0.69328 0.20947 1.00000
  Rh4 Rh 0.20208 0.73110 0.76427 1.00000
  Rh5 Rh 0.18419 0.24070 0.29502 1.00000
  Rh6 Rh 0.21285 0.20307 0.74018 1.00000
  Cd1 Cd 0.68345 0.24059 0.29659 1.00000
  Cd2 Cd 0.73152 0.69379 0.20787 1.00000
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