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CaCdRh2

Alexandria ALEX

Alex-ID: agm002052233 · Space group: P1 (#1)

Basic Information

Formula
CaCdRh2
Alex-ID
agm002052233
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.76
ų
Cell a
5.1514
Å
Cell b
5.3259
Å
Cell c
6.6624
Å
α angle
96.03
°
β angle
91.46
°
γ angle
118.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdRh2
Ca
2.00 · 25.0%
Rh
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.2095
eV/atom
Corrected total energy
-36.9333
eV
Raw total energy
-36.9333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
6.8703
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_4428_spg1

Decomposition

Ca(Cd2Rh)4 CaCd2Rh CaRh2

Computed at

2021-10-19 03:30:53

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: agm002052233).

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 agm002052233
data_agm002052233
_cell_length_a     5.15140
_cell_length_b     5.32593
_cell_length_c     6.66241
_cell_angle_alpha  96.03382
_cell_angle_beta   91.46205
_cell_angle_gamma  118.74928
_cell_volume       158.76202
_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 0.17821 0.56676 0.82031 1.00000
  Ca2 Ca 0.27137 0.78609 0.30144 1.00000
  Rh1 Rh 0.85597 0.92328 0.99912 1.00000
  Rh2 Rh 0.16356 0.04717 0.67601 1.00000
  Rh3 Rh 0.66027 0.04659 0.67522 1.00000
  Rh4 Rh 0.95574 0.16146 0.34998 1.00000
  Cd1 Cd 0.63806 0.50843 0.50793 1.00000
  Cd2 Cd 0.56127 0.31525 0.04604 1.00000
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