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Nd3Cd2Rh7

Alexandria ALEX

Alex-ID: agm025463347 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Cd2Rh7
Alex-ID
agm025463347
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.00
ų
Cell a
9.2501
Å
Cell b
9.2501
Å
Cell c
9.2501
Å
α angle
34.79
°
β angle
34.79
°
γ angle
34.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Cd2Rh7
Nd
3.00 · 25.0%
Cd
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.4817
eV/atom
Corrected total energy
-73.4049
eV
Raw total energy
-73.4048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Cd2Rh NdRh2

Computed at

2025-05-17 10:26:25

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: agm025463347).

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 agm025463347
data_agm025463347
_cell_length_a     9.25008
_cell_length_b     9.25008
_cell_length_c     9.25008
_cell_angle_alpha  34.79166
_cell_angle_beta   34.79166
_cell_angle_gamma  34.79166
_cell_volume       230.00094
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.13936 0.13936 0.13936 1.00000
  Nd3 Nd 0.86064 0.86064 0.86064 1.00000
  Cd1 Cd 0.33436 0.33436 0.33436 1.00000
  Cd2 Cd 0.66564 0.66564 0.66564 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.08236 0.58944 0.58944 1.00000
  Rh3 Rh 0.58944 0.58944 0.08236 1.00000
  Rh4 Rh 0.58944 0.08236 0.58944 1.00000
  Rh5 Rh 0.91764 0.41056 0.41056 1.00000
  Rh6 Rh 0.41056 0.91764 0.41056 1.00000
  Rh7 Rh 0.41056 0.41056 0.91764 1.00000
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