Nd10S14O
Alexandria ALEXAlex-ID: agm005270198 · Space group: I4_1/acd (#142)
Basic Information
Formula
Nd10S14O
Alex-ID
agm005270198
Elements
3
Sites
100
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
2,303.79
ų
Cell a
14.6805
Å
Cell b
14.6805
Å
Cell c
14.6805
Å
α angle
117.88
°
β angle
117.88
°
γ angle
93.72
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd10S14O
Nd
40.00 · 40.0%
S
56.00 · 56.0%
O
4.00 · 4.0%
Energy & Stability
Energy above hull
0.0024
eV/atom
Formation energy
-2.5611
eV/atom
Corrected total energy
-697.9707
eV
Raw total energy
-658.0078
eV
Electronic Structure
Indirect band gap
1.8808
eV
Direct band gap
1.8808
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB10C14_0_spg142
Decomposition
Nd2SO2 Nd2S3
Computed at
2023-05-04 17:16:10.460701
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: agm005270198).
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 agm005270198
data_agm005270198
_cell_length_a 14.68054
_cell_length_b 14.68054
_cell_length_c 14.68054
_cell_angle_alpha 117.87655
_cell_angle_beta 117.87655
_cell_angle_gamma 93.71904
_cell_volume 2303.78659
_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 0.13526 0.36474 0.50000 1.00000
Nd2 Nd 0.20066 0.55054 0.09462 1.00000
Nd3 Nd 0.39396 0.04408 0.09462 1.00000
Nd4 Nd 0.11474 0.11474 0.72948 1.00000
Nd5 Nd 0.95592 0.05054 0.34988 1.00000
Nd6 Nd 0.30043 0.42590 0.86088 1.00000
Nd7 Nd 0.57410 0.43497 0.87453 1.00000
Nd8 Nd 0.54934 0.69946 0.40538 1.00000
Nd9 Nd 0.30054 0.70592 0.84988 1.00000
Nd10 Nd 0.18497 0.81044 0.36088 1.00000
Nd11 Nd 0.94957 0.31044 0.62547 1.00000
Nd12 Nd 0.80054 0.95066 0.59462 1.00000
Nd13 Nd 0.07410 0.19957 0.13912 1.00000
Nd14 Nd 0.29408 0.14396 0.59462 1.00000
Nd15 Nd 0.38526 0.38526 0.27052 1.00000
Nd16 Nd 0.88526 0.61474 0.00000 1.00000
Nd17 Nd 0.80043 0.93956 0.87453 1.00000
Nd18 Nd 0.61474 0.88526 0.00000 1.00000
Nd19 Nd 0.89396 0.79934 0.34988 1.00000
Nd20 Nd 0.68956 0.31503 0.63912 1.00000
Nd21 Nd 0.18956 0.55043 0.37453 1.00000
Nd22 Nd 0.70066 0.60604 0.65012 1.00000
Nd23 Nd 0.06044 0.93497 0.86088 1.00000
Nd24 Nd 0.17590 0.81503 0.62547 1.00000
Nd25 Nd 0.06503 0.92590 0.12547 1.00000
Nd26 Nd 0.45592 0.10604 0.90538 1.00000
Nd27 Nd 0.85604 0.45066 0.15012 1.00000
Nd28 Nd 0.35604 0.20592 0.40538 1.00000
Nd29 Nd 0.44957 0.82410 0.63912 1.00000
Nd30 Nd 0.04934 0.64396 0.84988 1.00000
Nd31 Nd 0.94946 0.29934 0.90538 1.00000
Nd32 Nd 0.56503 0.43956 0.13912 1.00000
Nd33 Nd 0.67590 0.05043 0.36088 1.00000
Nd34 Nd 0.36474 0.86474 0.22948 1.00000
Nd35 Nd 0.86474 0.63526 0.50000 1.00000
Nd36 Nd 0.56044 0.69957 0.12547 1.00000
Nd37 Nd 0.63526 0.13526 0.77052 1.00000
Nd38 Nd 0.68497 0.32410 0.37453 1.00000
Nd39 Nd 0.44946 0.54408 0.65012 1.00000
Nd40 Nd 0.79408 0.19946 0.15012 1.00000
S1 S 0.50860 0.22590 0.64141 1.00000
S2 S 0.34635 0.23834 0.84208 1.00000
S3 S 0.99573 0.10375 0.84208 1.00000
S4 S 0.62529 0.10487 0.16698 1.00000
S5 S 0.12500 0.72647 0.10147 1.00000
S6 S 0.89513 0.06211 0.52042 1.00000
S7 S 0.84635 0.00427 0.10802 1.00000
S8 S 0.48834 0.09635 0.34208 1.00000
S9 S 0.12471 0.14513 0.33302 1.00000
S10 S 0.35487 0.37529 0.66698 1.00000
S11 S 0.75427 0.14625 0.65792 1.00000
S12 S 0.54169 0.37471 0.47958 1.00000
S13 S 0.74140 0.88281 0.21730 1.00000
S14 S 0.63281 0.91551 0.64141 1.00000
S15 S 0.35375 0.74573 0.34208 1.00000
S16 S 0.24140 0.02410 0.85859 1.00000
S17 S 0.08449 0.72590 0.71730 1.00000
S18 S 0.98834 0.64625 0.39198 1.00000
S19 S 0.39513 0.87471 0.83302 1.00000
S20 S 0.66551 0.52410 0.78270 1.00000
S21 S 0.39625 0.50427 0.15792 1.00000
S22 S 0.47647 0.87500 0.10147 1.00000
S23 S 0.13281 0.49140 0.71730 1.00000
S24 S 0.61719 0.75860 0.78270 1.00000
S25 S 0.58449 0.86719 0.35859 1.00000
S26 S 0.89625 0.73834 0.89198 1.00000
S27 S 0.81211 0.79169 0.66698 1.00000
S28 S 0.04169 0.56211 0.16698 1.00000
S29 S 0.97590 0.83449 0.21730 1.00000
S30 S 0.77353 0.37500 0.89853 1.00000
S31 S 0.40365 0.01166 0.65792 1.00000
S32 S 0.47590 0.25860 0.14141 1.00000
S33 S 0.11719 0.33449 0.85859 1.00000
S34 S 0.12500 0.22647 0.60147 1.00000
S35 S 0.12529 0.95831 0.52042 1.00000
S36 S 0.20831 0.87529 0.02042 1.00000
S37 S 0.31211 0.64513 0.02042 1.00000
S38 S 0.25427 0.59635 0.60802 1.00000
S39 S 0.90365 0.24573 0.39198 1.00000
S40 S 0.93789 0.45831 0.83302 1.00000
S41 S 0.62500 0.02353 0.89853 1.00000
S42 S 0.76166 0.60375 0.10802 1.00000
S43 S 0.85487 0.18789 0.97958 1.00000
S44 S 0.00860 0.36719 0.28270 1.00000
S45 S 0.16551 0.38281 0.14141 1.00000
S46 S 0.77410 0.41551 0.28270 1.00000
S47 S 0.27353 0.37500 0.39853 1.00000
S48 S 0.62500 0.52353 0.39853 1.00000
S49 S 0.62471 0.29169 0.97958 1.00000
S50 S 0.26166 0.15365 0.15792 1.00000
S51 S 0.97647 0.87500 0.60147 1.00000
S52 S 0.49573 0.65365 0.89198 1.00000
S53 S 0.27410 0.99140 0.35859 1.00000
S54 S 0.85375 0.51166 0.60802 1.00000
S55 S 0.43789 0.60487 0.47958 1.00000
S56 S 0.70831 0.68789 0.33302 1.00000
O1 O 0.75000 0.25000 0.50000 1.00000
O2 O 0.50000 0.50000 0.00000 1.00000
O3 O 0.00000 0.00000 0.00000 1.00000
O4 O 0.25000 0.75000 0.50000 1.00000
