NdSi6(C6N)3
Alexandria ALEXAlex-ID: agm005253928 · Space group: C2/c (#15)
Basic Information
Formula
NdSi6(C6N)3
Alex-ID
agm005253928
Elements
4
Sites
56
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
891.64
ų
Cell a
14.2932
Å
Cell b
11.2692
Å
Cell c
6.1240
Å
α angle
79.60
°
β angle
94.08
°
γ angle
113.22
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdSi6(C6N)3
Nd
2.00 · 3.6%
Si
12.00 · 21.4%
C
36.00 · 64.3%
N
6.00 · 10.7%
Energy & Stability
Energy above hull
0.7508
eV/atom
Formation energy
0.3865
eV/atom
Corrected total energy
-432.7502
eV
Raw total energy
-432.7502
eV
Electronic Structure
Indirect band gap
0.3352
eV
Direct band gap
0.3352
eV
DOS at Fermi level
0.9233
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C6D18_14_spg15
Decomposition
Nd3Si4 Nd3Si6N11 SiC C
Computed at
2024-10-20 13:48:17
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: agm005253928).
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 agm005253928
data_agm005253928
_cell_length_a 14.29323
_cell_length_b 11.26920
_cell_length_c 6.12405
_cell_angle_alpha 79.59672
_cell_angle_beta 94.08208
_cell_angle_gamma 113.21701
_cell_volume 891.63654
_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 0.30711 0.65355 0.75000 1.00000
Nd2 Nd 0.69289 0.34645 0.25000 1.00000
Si1 Si 0.06289 0.61593 0.56287 1.00000
Si2 Si 0.55410 0.87410 0.87123 1.00000
Si3 Si 0.25624 0.41857 0.19563 1.00000
Si4 Si 0.93711 0.55304 0.06287 1.00000
Si5 Si 0.74376 0.16233 0.69563 1.00000
Si6 Si 0.44590 0.32000 0.37123 1.00000
Si7 Si 0.93711 0.38407 0.43713 1.00000
Si8 Si 0.44590 0.12590 0.12877 1.00000
Si9 Si 0.74376 0.58143 0.80437 1.00000
Si10 Si 0.06289 0.44696 0.93713 1.00000
Si11 Si 0.25624 0.83767 0.30437 1.00000
Si12 Si 0.55410 0.68000 0.62877 1.00000
C1 C 0.14068 0.71786 0.94915 1.00000
C2 C 0.56931 0.95791 0.25742 1.00000
C3 C 0.33900 0.33225 0.16867 1.00000
C4 C 0.85932 0.57719 0.44915 1.00000
C5 C 0.66100 0.99328 0.66867 1.00000
C6 C 0.43069 0.38860 0.75742 1.00000
C7 C 0.85932 0.28214 0.05085 1.00000
C8 C 0.43069 0.04209 0.74258 1.00000
C9 C 0.66100 0.66775 0.83133 1.00000
C10 C 0.14068 0.42281 0.55085 1.00000
C11 C 0.33900 0.00672 0.33133 1.00000
C12 C 0.56931 0.61140 0.24258 1.00000
C13 C 0.05251 0.62319 0.87239 1.00000
C14 C 0.58090 0.84718 0.18419 1.00000
C15 C 0.38760 0.40371 0.94926 1.00000
C16 C 0.94749 0.57068 0.37239 1.00000
C17 C 0.61240 0.01612 0.44926 1.00000
C18 C 0.41910 0.26628 0.68419 1.00000
C19 C 0.94749 0.37681 0.12761 1.00000
C20 C 0.41910 0.15282 0.81581 1.00000
C21 C 0.61240 0.59629 0.05074 1.00000
C22 C 0.05251 0.42932 0.62761 1.00000
C23 C 0.38760 0.98388 0.55074 1.00000
C24 C 0.58090 0.73372 0.31581 1.00000
C25 C 0.22103 0.78696 0.03470 1.00000
C26 C 0.51613 0.02180 0.10164 1.00000
C27 C 0.38431 0.50414 0.04016 1.00000
C28 C 0.77897 0.56593 0.53470 1.00000
C29 C 0.61569 0.11983 0.54016 1.00000
C30 C 0.48387 0.50567 0.60164 1.00000
C31 C 0.77897 0.21304 0.96530 1.00000
C32 C 0.48387 0.97820 0.89836 1.00000
C33 C 0.61569 0.49586 0.95984 1.00000
C34 C 0.22103 0.43407 0.46530 1.00000
C35 C 0.38431 0.88017 0.45984 1.00000
C36 C 0.51613 0.49433 0.39836 1.00000
N1 N 0.18099 0.71914 0.49682 1.00000
N2 N 0.48592 0.74296 0.75000 1.00000
N3 N 0.18099 0.46185 0.00318 1.00000
N4 N 0.81901 0.53815 0.99682 1.00000
N5 N 0.81901 0.28086 0.50318 1.00000
N6 N 0.51408 0.25704 0.25000 1.00000
