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CdRh3C

Alexandria ALEX

Alex-ID: agm003051685 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CdRh3C
Alex-ID
agm003051685
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
287.69
ų
Cell a
16.7356
Å
Cell b
5.6658
Å
Cell c
7.4825
Å
α angle
90.00
°
β angle
156.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRh3C
C
4.00 · 20.0%
Rh
12.00 · 60.0%
Cd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1674
eV/atom
Formation energy
0.1220
eV/atom
Corrected total energy
-126.3672
eV
Raw total energy
-126.3672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
11.8679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1268_spg11

Decomposition

Cd2Rh Rh C

Computed at

2016-01-20 01:58:39

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: agm003051685).

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 agm003051685
data_agm003051685
_cell_length_a     16.73562
_cell_length_b     5.66584
_cell_length_c     7.48246
_cell_angle_alpha  90.00000
_cell_angle_beta   156.07833
_cell_angle_gamma  90.00000
_cell_volume       287.69224
_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 0.48904 0.75000 0.53967 1.00000
  C2 C 0.51096 0.25000 0.46033 1.00000
  C3 C 0.01096 0.25000 0.96033 1.00000
  C4 C 0.98904 0.75000 0.03967 1.00000
  Rh1 Rh 0.30157 0.99435 0.05260 1.00000
  Rh2 Rh 0.69843 0.00565 0.94740 1.00000
  Rh3 Rh 0.19843 0.49435 0.44740 1.00000
  Rh4 Rh 0.80157 0.50565 0.55260 1.00000
  Rh5 Rh 0.30156 0.50562 0.05258 1.00000
  Rh6 Rh 0.69844 0.49438 0.94742 1.00000
  Rh7 Rh 0.19844 0.00562 0.44742 1.00000
  Rh8 Rh 0.80156 0.99438 0.55258 1.00000
  Rh9 Rh 0.45941 0.75012 0.73130 1.00000
  Rh10 Rh 0.54059 0.24988 0.26870 1.00000
  Rh11 Rh 0.04059 0.25012 0.76870 1.00000
  Rh12 Rh 0.95941 0.74988 0.23130 1.00000
  Cd1 Cd 0.95003 0.24989 0.20593 1.00000
  Cd2 Cd 0.04997 0.75011 0.79407 1.00000
  Cd3 Cd 0.54997 0.74989 0.29407 1.00000
  Cd4 Cd 0.45003 0.25011 0.70593 1.00000
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