Nd23Cd4Rh7
Alexandria ALEXAlex-ID: agm005221220 · Space group: P6_3mc (#186)
Basic Information
Formula
Nd23Cd4Rh7
Alex-ID
agm005221220
Elements
3
Sites
68
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,958.98
ų
Cell a
10.0052
Å
Cell b
10.0052
Å
Cell c
22.5970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd23Cd4Rh7
Nd
46.00 · 67.6%
Cd
8.00 · 11.8%
Rh
14.00 · 20.6%
Energy & Stability
Energy above hull
0.0009
eV/atom
Formation energy
-0.4455
eV/atom
Corrected total energy
-360.1332
eV
Raw total energy
-360.1332
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
64.1599
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B7C23_0_spg186
Decomposition
Nd15Cd2Rh5 Nd4CdRh
Computed at
2023-01-01 22:41:50.237676
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: agm005221220).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005221220
data_agm005221220
_cell_length_a 10.00516
_cell_length_b 10.00516
_cell_length_c 22.59703
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1958.97982
_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 0.25420 0.12710 0.63580 1.00000
Nd2 Nd 0.45871 0.91741 0.85638 1.00000
Nd3 Nd 0.74580 0.87290 0.13580 1.00000
Nd4 Nd 0.79250 0.20750 0.94687 1.00000
Nd5 Nd 0.08259 0.54129 0.85638 1.00000
Nd6 Nd 0.45980 0.91959 0.58548 1.00000
Nd7 Nd 0.54020 0.08041 0.08548 1.00000
Nd8 Nd 0.87290 0.12710 0.63580 1.00000
Nd9 Nd 0.79882 0.20118 0.78287 1.00000
Nd10 Nd 0.41500 0.20750 0.94687 1.00000
Nd11 Nd 0.45871 0.54129 0.85638 1.00000
Nd12 Nd 0.58572 0.79286 0.72088 1.00000
Nd13 Nd 0.54129 0.08259 0.35638 1.00000
Nd14 Nd 0.91959 0.45980 0.08548 1.00000
Nd15 Nd 0.79076 0.58151 0.48999 1.00000
Nd16 Nd 0.79286 0.58572 0.22088 1.00000
Nd17 Nd 0.79076 0.20924 0.48999 1.00000
Nd18 Nd 0.91741 0.45871 0.35638 1.00000
Nd19 Nd 0.20750 0.41500 0.44687 1.00000
Nd20 Nd 0.40236 0.20118 0.78287 1.00000
Nd21 Nd 0.41428 0.20714 0.22088 1.00000
Nd22 Nd 0.54129 0.45871 0.35638 1.00000
Nd23 Nd 0.66667 0.33333 0.64459 1.00000
Nd24 Nd 0.00000 0.00000 0.49489 1.00000
Nd25 Nd 0.79882 0.59764 0.78287 1.00000
Nd26 Nd 0.20750 0.79250 0.44687 1.00000
Nd27 Nd 0.79250 0.58500 0.94687 1.00000
Nd28 Nd 0.12710 0.25420 0.13580 1.00000
Nd29 Nd 0.87290 0.74580 0.63580 1.00000
Nd30 Nd 0.08041 0.54020 0.58548 1.00000
Nd31 Nd 0.20924 0.79076 0.98999 1.00000
Nd32 Nd 0.59764 0.79882 0.28287 1.00000
Nd33 Nd 0.58500 0.79250 0.44687 1.00000
Nd34 Nd 0.20714 0.41428 0.72088 1.00000
Nd35 Nd 0.54020 0.45980 0.08548 1.00000
Nd36 Nd 0.20714 0.79286 0.72088 1.00000
Nd37 Nd 0.41849 0.20924 0.48999 1.00000
Nd38 Nd 0.45980 0.54020 0.58548 1.00000
Nd39 Nd 0.20924 0.41849 0.98999 1.00000
Nd40 Nd 0.00000 0.00000 0.99489 1.00000
Nd41 Nd 0.58151 0.79076 0.98999 1.00000
Nd42 Nd 0.20118 0.79882 0.28287 1.00000
Nd43 Nd 0.20118 0.40236 0.28287 1.00000
Nd44 Nd 0.79286 0.20714 0.22088 1.00000
Nd45 Nd 0.12710 0.87290 0.13580 1.00000
Nd46 Nd 0.33333 0.66667 0.14459 1.00000
Cd1 Cd 0.21492 0.10746 0.36293 1.00000
Cd2 Cd 0.78508 0.89254 0.86293 1.00000
Cd3 Cd 0.10746 0.89254 0.86293 1.00000
Cd4 Cd 0.10746 0.21492 0.86293 1.00000
Cd5 Cd 0.89254 0.10746 0.36293 1.00000
Cd6 Cd 0.89254 0.78508 0.36293 1.00000
Cd7 Cd 0.00000 0.00000 0.24897 1.00000
Cd8 Cd 0.00000 0.00000 0.74897 1.00000
Rh1 Rh 0.52171 0.04343 0.71082 1.00000
Rh2 Rh 0.28524 0.14262 0.06276 1.00000
Rh3 Rh 0.85738 0.14262 0.06276 1.00000
Rh4 Rh 0.14262 0.28524 0.56276 1.00000
Rh5 Rh 0.04343 0.52171 0.21082 1.00000
Rh6 Rh 0.47829 0.95657 0.21082 1.00000
Rh7 Rh 0.85738 0.71476 0.06276 1.00000
Rh8 Rh 0.33333 0.66667 0.36288 1.00000
Rh9 Rh 0.14262 0.85738 0.56276 1.00000
Rh10 Rh 0.47829 0.52171 0.21082 1.00000
Rh11 Rh 0.52171 0.47829 0.71082 1.00000
Rh12 Rh 0.71476 0.85738 0.56276 1.00000
Rh13 Rh 0.95657 0.47829 0.71082 1.00000
Rh14 Rh 0.66667 0.33333 0.86288 1.00000
