Nd8P11Rh18
Alexandria ALEXAlex-ID: agm008290171 · Space group: P-6m2 (#187)
Basic Information
Formula
Nd8P11Rh18
Alex-ID
agm008290171
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,278.32
ų
Cell a
19.2131
Å
Cell b
19.2131
Å
Cell c
3.9987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd8P11Rh18
Nd
16.00 · 21.6%
P
22.00 · 29.7%
Rh
36.00 · 48.6%
Energy & Stability
Energy above hull
0.0076
eV/atom
Formation energy
-1.0657
eV/atom
Corrected total energy
-538.8879
eV
Raw total energy
-538.8879
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5558
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B11C18_0_spg187
Decomposition
Nd7P12Rh17 Nd2P4Rh7 NdPRh2
Computed at
2025-01-01 04:09:21
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: agm008290171).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008290171
data_agm008290171
_cell_length_a 19.21309
_cell_length_b 19.21309
_cell_length_c 3.99867
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1278.32377
_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 0.28110 0.14055 0.50000 1.00000
Nd2 Nd 0.85945 0.14055 0.50000 1.00000
Nd3 Nd 0.85945 0.71890 0.50000 1.00000
Nd4 Nd 0.86099 0.93050 0.50000 1.00000
Nd5 Nd 0.06950 0.93050 0.50000 1.00000
Nd6 Nd 0.06950 0.13901 0.50000 1.00000
Nd7 Nd 0.89169 0.44584 0.00000 1.00000
Nd8 Nd 0.55416 0.44584 0.00000 1.00000
Nd9 Nd 0.55416 0.10831 0.00000 1.00000
Nd10 Nd 0.12033 0.66464 0.00000 1.00000
Nd11 Nd 0.33536 0.45569 0.00000 1.00000
Nd12 Nd 0.12033 0.45569 0.00000 1.00000
Nd13 Nd 0.54431 0.87967 0.00000 1.00000
Nd14 Nd 0.33536 0.87967 0.00000 1.00000
Nd15 Nd 0.54431 0.66464 0.00000 1.00000
Nd16 Nd 0.33333 0.66667 0.00000 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
P2 P 0.62048 0.81024 0.50000 1.00000
P3 P 0.18976 0.81024 0.50000 1.00000
P4 P 0.18976 0.37952 0.50000 1.00000
P5 P 0.00374 0.78799 0.00000 1.00000
P6 P 0.21201 0.21575 0.00000 1.00000
P7 P 0.00374 0.21575 0.00000 1.00000
P8 P 0.78425 0.99626 0.00000 1.00000
P9 P 0.21201 0.99626 0.00000 1.00000
P10 P 0.78425 0.78799 0.00000 1.00000
P11 P 0.41532 0.20766 0.00000 1.00000
P12 P 0.79234 0.20766 0.00000 1.00000
P13 P 0.79234 0.58468 0.00000 1.00000
P14 P 0.62120 0.02006 0.50000 1.00000
P15 P 0.97994 0.60114 0.50000 1.00000
P16 P 0.62120 0.60114 0.50000 1.00000
P17 P 0.39886 0.37880 0.50000 1.00000
P18 P 0.97994 0.37880 0.50000 1.00000
P19 P 0.39886 0.02006 0.50000 1.00000
P20 P 0.18976 0.59488 0.50000 1.00000
P21 P 0.40512 0.59488 0.50000 1.00000
P22 P 0.40512 0.81024 0.50000 1.00000
Rh1 Rh 0.75864 0.37932 0.50000 1.00000
Rh2 Rh 0.62068 0.37932 0.50000 1.00000
Rh3 Rh 0.62068 0.24136 0.50000 1.00000
Rh4 Rh 0.04410 0.74957 0.50000 1.00000
Rh5 Rh 0.25043 0.29453 0.50000 1.00000
Rh6 Rh 0.04410 0.29453 0.50000 1.00000
Rh7 Rh 0.70547 0.95590 0.50000 1.00000
Rh8 Rh 0.25043 0.95590 0.50000 1.00000
Rh9 Rh 0.70547 0.74957 0.50000 1.00000
Rh10 Rh 0.70102 0.05623 0.00000 1.00000
Rh11 Rh 0.94377 0.64480 0.00000 1.00000
Rh12 Rh 0.70102 0.64480 0.00000 1.00000
Rh13 Rh 0.35520 0.29898 0.00000 1.00000
Rh14 Rh 0.94377 0.29898 0.00000 1.00000
Rh15 Rh 0.35520 0.05623 0.00000 1.00000
Rh16 Rh 0.70050 0.85025 0.00000 1.00000
Rh17 Rh 0.14975 0.85025 0.00000 1.00000
Rh18 Rh 0.14975 0.29950 0.00000 1.00000
Rh19 Rh 0.14853 0.07426 0.00000 1.00000
Rh20 Rh 0.92574 0.07426 0.00000 1.00000
Rh21 Rh 0.92574 0.85147 0.00000 1.00000
Rh22 Rh 0.48135 0.74068 0.50000 1.00000
Rh23 Rh 0.25932 0.74068 0.50000 1.00000
Rh24 Rh 0.25932 0.51865 0.50000 1.00000
Rh25 Rh 0.70099 0.15776 0.50000 1.00000
Rh26 Rh 0.84224 0.54324 0.50000 1.00000
Rh27 Rh 0.70099 0.54324 0.50000 1.00000
Rh28 Rh 0.45676 0.29901 0.50000 1.00000
Rh29 Rh 0.84224 0.29901 0.50000 1.00000
Rh30 Rh 0.45676 0.15776 0.50000 1.00000
Rh31 Rh 0.54735 0.27368 0.00000 1.00000
Rh32 Rh 0.72632 0.27368 0.00000 1.00000
Rh33 Rh 0.72632 0.45265 0.00000 1.00000
Rh34 Rh 0.03826 0.51913 0.50000 1.00000
Rh35 Rh 0.48087 0.51913 0.50000 1.00000
Rh36 Rh 0.48087 0.96174 0.50000 1.00000
