Nd8Co18P11
Alexandria ALEXAlex-ID: agm008290150 · Space group: P-6m2 (#187)
Basic Information
Formula
Nd8Co18P11
Alex-ID
agm008290150
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,108.60
ų
Cell a
18.2262
Å
Cell b
18.2262
Å
Cell c
3.8535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd8Co18P11
Nd
16.00 · 21.6%
Co
36.00 · 48.6%
P
22.00 · 29.7%
Energy & Stability
Energy above hull
0.0153
eV/atom
Formation energy
-0.8114
eV/atom
Corrected total energy
-511.8779
eV
Raw total energy
-511.8779
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
63.9104
Total magnetisation
14.6360
μB
Additional Information
Prototype ID
A8B11C18_0_spg187
Decomposition
NdCo3P2 Co NdP
Computed at
2024-09-25 05:30:03.649541
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: agm008290150).
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 agm008290150
data_agm008290150
_cell_length_a 18.22620
_cell_length_b 18.22620
_cell_length_c 3.85348
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1108.60260
_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 0.61730 0.80865 0.50000 1.00000
Nd2 Nd 0.19135 0.80865 0.50000 1.00000
Nd3 Nd 0.19135 0.38270 0.50000 1.00000
Nd4 Nd 0.19151 0.59576 0.50000 1.00000
Nd5 Nd 0.40424 0.59576 0.50000 1.00000
Nd6 Nd 0.40424 0.80849 0.50000 1.00000
Nd7 Nd 0.23229 0.11615 0.00000 1.00000
Nd8 Nd 0.88385 0.11615 0.00000 1.00000
Nd9 Nd 0.88385 0.76771 0.00000 1.00000
Nd10 Nd 0.45206 0.33310 0.00000 1.00000
Nd11 Nd 0.66690 0.11895 0.00000 1.00000
Nd12 Nd 0.45206 0.11895 0.00000 1.00000
Nd13 Nd 0.88105 0.54794 0.00000 1.00000
Nd14 Nd 0.66690 0.54794 0.00000 1.00000
Nd15 Nd 0.88105 0.33310 0.00000 1.00000
Nd16 Nd 0.66667 0.33333 0.00000 1.00000
Co1 Co 0.08873 0.04436 0.50000 1.00000
Co2 Co 0.95564 0.04436 0.50000 1.00000
Co3 Co 0.95564 0.91127 0.50000 1.00000
Co4 Co 0.37478 0.41303 0.50000 1.00000
Co5 Co 0.58697 0.96175 0.50000 1.00000
Co6 Co 0.37478 0.96175 0.50000 1.00000
Co7 Co 0.03825 0.62522 0.50000 1.00000
Co8 Co 0.58697 0.62522 0.50000 1.00000
Co9 Co 0.03825 0.41303 0.50000 1.00000
Co10 Co 0.03566 0.73009 0.00000 1.00000
Co11 Co 0.26991 0.30557 0.00000 1.00000
Co12 Co 0.03566 0.30557 0.00000 1.00000
Co13 Co 0.69443 0.96434 0.00000 1.00000
Co14 Co 0.26991 0.96434 0.00000 1.00000
Co15 Co 0.69443 0.73009 0.00000 1.00000
Co16 Co 0.03514 0.51757 0.00000 1.00000
Co17 Co 0.48243 0.51757 0.00000 1.00000
Co18 Co 0.48243 0.96486 0.00000 1.00000
Co19 Co 0.48153 0.74077 0.00000 1.00000
Co20 Co 0.25923 0.74077 0.00000 1.00000
Co21 Co 0.25923 0.51847 0.00000 1.00000
Co22 Co 0.81544 0.40772 0.50000 1.00000
Co23 Co 0.59228 0.40772 0.50000 1.00000
Co24 Co 0.59228 0.18456 0.50000 1.00000
Co25 Co 0.03527 0.83288 0.50000 1.00000
Co26 Co 0.16712 0.20238 0.50000 1.00000
Co27 Co 0.03527 0.20238 0.50000 1.00000
Co28 Co 0.79762 0.96473 0.50000 1.00000
Co29 Co 0.16712 0.96473 0.50000 1.00000
Co30 Co 0.79762 0.83288 0.50000 1.00000
Co31 Co 0.89981 0.94990 0.00000 1.00000
Co32 Co 0.05010 0.94990 0.00000 1.00000
Co33 Co 0.05010 0.10019 0.00000 1.00000
Co34 Co 0.37287 0.18643 0.50000 1.00000
Co35 Co 0.81357 0.18643 0.50000 1.00000
Co36 Co 0.81357 0.62713 0.50000 1.00000
P1 P 0.33333 0.66667 0.00000 1.00000
P2 P 0.95769 0.47885 0.50000 1.00000
P3 P 0.52115 0.47885 0.50000 1.00000
P4 P 0.52115 0.04231 0.50000 1.00000
P5 P 0.33582 0.45037 0.00000 1.00000
P6 P 0.54963 0.88545 0.00000 1.00000
P7 P 0.33582 0.88545 0.00000 1.00000
P8 P 0.11455 0.66418 0.00000 1.00000
P9 P 0.54963 0.66418 0.00000 1.00000
P10 P 0.11455 0.45037 0.00000 1.00000
P11 P 0.76024 0.88012 0.00000 1.00000
P12 P 0.11988 0.88012 0.00000 1.00000
P13 P 0.11988 0.23976 0.00000 1.00000
P14 P 0.95769 0.69213 0.50000 1.00000
P15 P 0.30787 0.26557 0.50000 1.00000
P16 P 0.95769 0.26557 0.50000 1.00000
P17 P 0.73443 0.04231 0.50000 1.00000
P18 P 0.30787 0.04231 0.50000 1.00000
P19 P 0.73443 0.69213 0.50000 1.00000
P20 P 0.52240 0.26120 0.50000 1.00000
P21 P 0.73880 0.26120 0.50000 1.00000
P22 P 0.73880 0.47760 0.50000 1.00000
