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CaCdRh

Alexandria ALEX

Alex-ID: agm002052265 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
CaCdRh
Alex-ID
agm002052265
Elements
3
Sites
24
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
529.61
ų
Cell a
9.3353
Å
Cell b
9.2695
Å
Cell c
6.1202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdRh
Ca
8.00 · 33.3%
Rh
8.00 · 33.3%
Cd
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.3298
eV/atom
Corrected total energy
-90.1320
eV
Raw total energy
-90.1320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0487
eV
DOS at Fermi level
8.7602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3043_spg69

Decomposition

Ca2Cd2Rh CaCd2Rh CaRh2

Computed at

2021-10-19 06:26:37

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: agm002052265).

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 agm002052265
data_agm002052265
_cell_length_a     9.33532
_cell_length_b     9.26954
_cell_length_c     6.12020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.60629
_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 0.31713 0.00000 1.00000
  Ca2 Ca 0.00000 0.68287 0.00000 1.00000
  Ca3 Ca 0.00000 0.81713 0.50000 1.00000
  Ca4 Ca 0.00000 0.18287 0.50000 1.00000
  Ca5 Ca 0.50000 0.31713 0.50000 1.00000
  Ca6 Ca 0.50000 0.68287 0.50000 1.00000
  Ca7 Ca 0.50000 0.81713 0.00000 1.00000
  Ca8 Ca 0.50000 0.18287 0.00000 1.00000
  Rh1 Rh 0.25000 0.25000 0.25000 1.00000
  Rh2 Rh 0.25000 0.75000 0.75000 1.00000
  Rh3 Rh 0.75000 0.25000 0.75000 1.00000
  Rh4 Rh 0.75000 0.75000 0.25000 1.00000
  Rh5 Rh 0.75000 0.75000 0.75000 1.00000
  Rh6 Rh 0.75000 0.25000 0.25000 1.00000
  Rh7 Rh 0.25000 0.75000 0.25000 1.00000
  Rh8 Rh 0.25000 0.25000 0.75000 1.00000
  Cd1 Cd 0.18502 0.00000 0.00000 1.00000
  Cd2 Cd 0.81498 0.00000 0.00000 1.00000
  Cd3 Cd 0.18502 0.50000 0.50000 1.00000
  Cd4 Cd 0.81498 0.50000 0.50000 1.00000
  Cd5 Cd 0.68502 0.00000 0.50000 1.00000
  Cd6 Cd 0.31498 0.00000 0.50000 1.00000
  Cd7 Cd 0.68502 0.50000 0.00000 1.00000
  Cd8 Cd 0.31498 0.50000 0.00000 1.00000
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