Nd6Se11
Alexandria ALEXAlex-ID: agm007769720 · Space group: P1 (#1)
Basic Information
Formula
Nd6Se11
Alex-ID
agm007769720
Elements
2
Sites
68
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,772.83
ų
Cell a
11.9545
Å
Cell b
11.9100
Å
Cell c
12.4557
Å
α angle
90.10
°
β angle
90.16
°
γ angle
88.53
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd6Se11
Nd
24.00 · 35.3%
Se
44.00 · 64.7%
Energy & Stability
Energy above hull
0.0024
eV/atom
Formation energy
-1.7112
eV/atom
Corrected total energy
-384.4844
eV
Raw total energy
-384.4844
eV
Electronic Structure
Indirect band gap
0.5420
eV
Direct band gap
0.6078
eV
DOS at Fermi level
-0.3663
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B11_5_spg1
Decomposition
Nd10Se19 Nd2Se3
Computed at
2024-12-30 00:42:16
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: agm007769720).
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 agm007769720
data_agm007769720
_cell_length_a 11.95454
_cell_length_b 11.90997
_cell_length_c 12.45573
_cell_angle_alpha 90.10028
_cell_angle_beta 90.16193
_cell_angle_gamma 88.53166
_cell_volume 1772.83228
_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 0.75093 0.00911 0.50158 1.00000
Nd2 Nd 0.13925 0.13867 0.66723 1.00000
Nd3 Nd 0.13611 0.13798 0.33598 1.00000
Nd4 Nd 0.15751 0.15638 0.99935 1.00000
Nd5 Nd 0.48395 0.23879 0.49943 1.00000
Nd6 Nd 0.50277 0.24551 0.82994 1.00000
Nd7 Nd 0.50088 0.25387 0.16961 1.00000
Nd8 Nd 0.88007 0.38905 0.33268 1.00000
Nd9 Nd 0.88136 0.38617 0.66859 1.00000
Nd10 Nd 0.89573 0.38725 0.99891 1.00000
Nd11 Nd 0.22319 0.48075 0.50354 1.00000
Nd12 Nd 0.24135 0.49527 0.16546 1.00000
Nd13 Nd 0.24867 0.50371 0.82805 1.00000
Nd14 Nd 0.62522 0.62197 0.00040 1.00000
Nd15 Nd 0.65976 0.65476 0.32882 1.00000
Nd16 Nd 0.64645 0.64793 0.66432 1.00000
Nd17 Nd 0.00864 0.74942 0.50148 1.00000
Nd18 Nd 0.98444 0.73853 0.83703 1.00000
Nd19 Nd 0.99057 0.73980 0.16321 1.00000
Nd20 Nd 0.39260 0.89427 0.33258 1.00000
Nd21 Nd 0.38520 0.88059 0.66360 1.00000
Nd22 Nd 0.38666 0.89283 0.99978 1.00000
Nd23 Nd 0.73786 0.98896 0.16305 1.00000
Nd24 Nd 0.73574 0.98397 0.83736 1.00000
Se1 Se 0.00720 0.00367 0.50491 1.00000
Se2 Se 0.30925 0.05796 0.50027 1.00000
Se3 Se 0.31413 0.06610 0.83267 1.00000
Se4 Se 0.31345 0.06991 0.16748 1.00000
Se5 Se 0.56884 0.06991 0.00063 1.00000
Se6 Se 0.57061 0.07480 0.33255 1.00000
Se7 Se 0.56760 0.06701 0.66585 1.00000
Se8 Se 0.91996 0.06400 0.00169 1.00000
Se9 Se 0.88284 0.12474 0.69665 1.00000
Se10 Se 0.87900 0.13067 0.30955 1.00000
Se11 Se 0.76737 0.24313 0.16154 1.00000
Se12 Se 0.77378 0.23504 0.83867 1.00000
Se13 Se 0.73168 0.27570 0.50026 1.00000
Se14 Se 0.05008 0.30646 0.50090 1.00000
Se15 Se 0.06850 0.31472 0.83309 1.00000
Se16 Se 0.06497 0.31081 0.16653 1.00000
Se17 Se 0.31780 0.31924 0.66489 1.00000
Se18 Se 0.31548 0.32449 0.33680 1.00000
Se19 Se 0.33203 0.33198 0.99837 1.00000
Se20 Se 0.64541 0.36328 0.00218 1.00000
Se21 Se 0.60078 0.40812 0.34666 1.00000
Se22 Se 0.61715 0.39055 0.65030 1.00000
Se23 Se 0.49229 0.51940 0.20523 1.00000
Se24 Se 0.50433 0.50347 0.80666 1.00000
Se25 Se 0.06809 0.56755 0.33139 1.00000
Se26 Se 0.06564 0.56893 0.66856 1.00000
Se27 Se 0.07033 0.57076 0.99874 1.00000
Se28 Se 0.81289 0.55929 0.16423 1.00000
Se29 Se 0.80881 0.55772 0.83354 1.00000
Se30 Se 0.81764 0.57038 0.49974 1.00000
Se31 Se 0.38922 0.61956 0.62810 1.00000
Se32 Se 0.36839 0.63873 0.00500 1.00000
Se33 Se 0.28259 0.72362 0.48202 1.00000
Se34 Se 0.24911 0.76173 0.17199 1.00000
Se35 Se 0.23812 0.76974 0.83538 1.00000
Se36 Se 0.55821 0.81181 0.16735 1.00000
Se37 Se 0.55522 0.80787 0.83262 1.00000
Se38 Se 0.80298 0.80319 0.00061 1.00000
Se39 Se 0.56905 0.81538 0.49489 1.00000
Se40 Se 0.83273 0.83090 0.33075 1.00000
Se41 Se 0.82503 0.82556 0.66753 1.00000
Se42 Se 0.13557 0.87539 0.31404 1.00000
Se43 Se 0.12803 0.87977 0.69160 1.00000
Se44 Se 0.06841 0.91616 0.99983 1.00000
