Nd6S4BrN3
Alexandria ALEXAlex-ID: agm005254445 · Space group: Pnma (#62)
Basic Information
Formula
Nd6S4BrN3
Alex-ID
agm005254445
Elements
4
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,272.86
ų
Cell a
4.0299
Å
Cell b
11.5351
Å
Cell c
27.3819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd6S4BrN3
Nd
24.00 · 42.9%
S
16.00 · 28.6%
Br
4.00 · 7.1%
N
12.00 · 21.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0995
eV/atom
Corrected total energy
-400.1585
eV
Raw total energy
-389.5431
eV
Electronic Structure
Indirect band gap
1.3432
eV
Direct band gap
1.5678
eV
DOS at Fermi level
-0.0035
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4D6_1_spg62
Decomposition
Nd6S4BrN3
Computed at
2022-12-19 13:52:58.892025
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: agm005254445).
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 agm005254445
data_agm005254445
_cell_length_a 4.02989
_cell_length_b 11.53514
_cell_length_c 27.38193
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1272.85778
_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 0.25000 0.90069 0.96472 1.00000
Nd2 Nd 0.75000 0.55777 0.92172 1.00000
Nd3 Nd 0.75000 0.25161 0.43599 1.00000
Nd4 Nd 0.25000 0.87571 0.21688 1.00000
Nd5 Nd 0.25000 0.93749 0.69269 1.00000
Nd6 Nd 0.25000 0.37571 0.28312 1.00000
Nd7 Nd 0.25000 0.24282 0.67093 1.00000
Nd8 Nd 0.75000 0.12429 0.78312 1.00000
Nd9 Nd 0.75000 0.59931 0.46472 1.00000
Nd10 Nd 0.25000 0.44223 0.07828 1.00000
Nd11 Nd 0.25000 0.40069 0.53528 1.00000
Nd12 Nd 0.75000 0.62429 0.71688 1.00000
Nd13 Nd 0.25000 0.74282 0.82907 1.00000
Nd14 Nd 0.75000 0.06251 0.30731 1.00000
Nd15 Nd 0.75000 0.25718 0.17093 1.00000
Nd16 Nd 0.25000 0.24839 0.93599 1.00000
Nd17 Nd 0.75000 0.75161 0.06401 1.00000
Nd18 Nd 0.75000 0.56251 0.19269 1.00000
Nd19 Nd 0.25000 0.74839 0.56401 1.00000
Nd20 Nd 0.25000 0.43749 0.80731 1.00000
Nd21 Nd 0.25000 0.94223 0.42172 1.00000
Nd22 Nd 0.75000 0.75718 0.32907 1.00000
Nd23 Nd 0.75000 0.09931 0.03528 1.00000
Nd24 Nd 0.75000 0.05777 0.57828 1.00000
S1 S 0.25000 0.13685 0.23547 1.00000
S2 S 0.25000 0.64289 0.00618 1.00000
S3 S 0.25000 0.20737 0.10225 1.00000
S4 S 0.75000 0.35711 0.99382 1.00000
S5 S 0.25000 0.70737 0.39775 1.00000
S6 S 0.25000 0.69127 0.13798 1.00000
S7 S 0.75000 0.79263 0.89775 1.00000
S8 S 0.75000 0.85711 0.50618 1.00000
S9 S 0.75000 0.30873 0.86202 1.00000
S10 S 0.25000 0.63685 0.26453 1.00000
S11 S 0.25000 0.19127 0.36202 1.00000
S12 S 0.25000 0.14289 0.49382 1.00000
S13 S 0.75000 0.80873 0.63798 1.00000
S14 S 0.75000 0.29263 0.60225 1.00000
S15 S 0.75000 0.86315 0.76453 1.00000
S16 S 0.75000 0.36315 0.73547 1.00000
Br1 Br 0.25000 0.53918 0.63731 1.00000
Br2 Br 0.25000 0.03918 0.86269 1.00000
Br3 Br 0.75000 0.96082 0.13731 1.00000
Br4 Br 0.75000 0.46082 0.36269 1.00000
N1 N 0.75000 0.43919 0.12530 1.00000
N2 N 0.25000 0.09841 0.98617 1.00000
N3 N 0.25000 0.11179 0.73766 1.00000
N4 N 0.25000 0.56081 0.87470 1.00000
N5 N 0.25000 0.06081 0.62530 1.00000
N6 N 0.75000 0.38821 0.23766 1.00000
N7 N 0.25000 0.61179 0.76234 1.00000
N8 N 0.75000 0.93919 0.37470 1.00000
N9 N 0.25000 0.59841 0.51383 1.00000
N10 N 0.75000 0.90159 0.01383 1.00000
N11 N 0.75000 0.88821 0.26234 1.00000
N12 N 0.75000 0.40159 0.48617 1.00000
