Navigation

HEAS Data Platform · Materials Science Database

NdCdRh

Alexandria ALEX

Alex-ID: agm017057576 · Space group: Cmcm (#63)

Basic Information

Formula
NdCdRh
Alex-ID
agm017057576
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.93
ų
Cell a
5.6062
Å
Cell b
5.6062
Å
Cell c
5.9169
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCdRh
Nd
2.00 · 33.3%
Cd
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.5335
eV/atom
Corrected total energy
-29.2955
eV
Raw total energy
-29.2955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
2.7387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

NdCdRh

Computed at

2025-04-15 21:30:05

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: agm017057576).

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 agm017057576
data_agm017057576
_cell_length_a     5.60619
_cell_length_b     5.60619
_cell_length_c     5.91685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.48133
_cell_volume       134.93450
_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
  Nd1 Nd 0.20342 0.79658 0.25000 1.00000
  Nd2 Nd 0.79658 0.20342 0.75000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.89735 0.10265 0.25000 1.00000
  Rh2 Rh 0.10265 0.89735 0.75000 1.00000
Get direct link