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GdCd2Rh

Alexandria ALEX

Alex-ID: agm002235948 · Space group: Cmcm (#63)

Basic Information

Formula
GdCd2Rh
Alex-ID
agm002235948
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
175.19
ų
Cell a
4.1004
Å
Cell b
5.3278
Å
Cell c
8.6869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdCd2Rh
Gd
2.00 · 25.0%
Rh
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.4626
eV/atom
Corrected total energy
-50.2594
eV
Raw total energy
-50.2594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
5.2749
Total magnetisation
14.2091
μB

Additional Information

Prototype ID

ABC2_747_spg63

Decomposition

GdCd5 Cd41Rh8 GdCdRh

Computed at

2018-12-06 04:26:20

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: agm002235948).

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 agm002235948
data_agm002235948
_cell_length_a     4.10042
_cell_length_b     5.32777
_cell_length_c     8.68694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.60822
_cell_volume       175.19268
_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
  Gd1 Gd 0.93299 0.86495 0.25000 1.00000
  Gd2 Gd 0.06701 0.13505 0.75000 1.00000
  Rh1 Rh 0.77448 0.54855 0.75000 1.00000
  Rh2 Rh 0.22552 0.45145 0.25000 1.00000
  Cd1 Cd 0.35680 0.71362 0.54742 1.00000
  Cd2 Cd 0.64320 0.28638 0.45258 1.00000
  Cd3 Cd 0.35680 0.71362 0.95258 1.00000
  Cd4 Cd 0.64320 0.28638 0.04742 1.00000
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