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YCdRh

Alexandria ALEX

Alex-ID: agm069053501 · Space group: I4/mmm (#139)

Basic Information

Formula
YCdRh
Alex-ID
agm069053501
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.61
ų
Cell a
8.1248
Å
Cell b
8.1248
Å
Cell c
8.1248
Å
α angle
150.64
°
β angle
150.64
°
γ angle
42.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCdRh
Y
2.00 · 33.3%
Cd
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.5502
eV/atom
Corrected total energy
-32.7776
eV
Raw total energy
-32.7776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.2081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_506_spg12

Decomposition

YCdRh

Computed at

2025-04-16 20:23:58

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: agm069053501).

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 agm069053501
data_agm069053501
_cell_length_a     8.12478
_cell_length_b     8.12478
_cell_length_c     8.12478
_cell_angle_alpha  150.64162
_cell_angle_beta   150.64162
_cell_angle_gamma  42.00038
_cell_volume       128.61206
_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
  Y1 Y 0.32218 0.32218 0.00000 1.00000
  Y2 Y 0.67782 0.67782 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.86692 0.86692 0.00000 1.00000
  Rh2 Rh 0.13308 0.13308 0.00000 1.00000
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