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Y3Cd2GaRh3

Alexandria ALEX

Alex-ID: agm034694613 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Y3Cd2GaRh3
Alex-ID
agm034694613
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
185.93
ų
Cell a
7.4676
Å
Cell b
7.4676
Å
Cell c
3.8375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cd2GaRh3
Y
3.00 · 33.3%
Cd
2.00 · 22.2%
Ga
1.00 · 11.1%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7103
eV/atom
Corrected total energy
-52.7070
eV
Raw total energy
-52.7070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Y3Cd2GaRh3

Computed at

2025-01-22 12:11:18

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: agm034694613).

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 agm034694613
data_agm034694613
_cell_length_a     7.46759
_cell_length_b     7.46759
_cell_length_c     3.83754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.67625
_cell_volume       185.93105
_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 0.42232 0.42232 0.00000 1.00000
  Y2 Y 0.99540 0.59868 0.00000 1.00000
  Y3 Y 0.59868 0.99540 0.00000 1.00000
  Cd1 Cd 0.01153 0.25811 0.50000 1.00000
  Cd2 Cd 0.25811 0.01153 0.50000 1.00000
  Ga1 Ga 0.73525 0.73525 0.50000 1.00000
  Rh1 Rh 0.34646 0.67562 0.50000 1.00000
  Rh2 Rh 0.67562 0.34646 0.50000 1.00000
  Rh3 Rh 0.95738 0.95738 0.00000 1.00000
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