SrNpSb2(SBr)4
Alexandria ALEXAlex-ID: agm010342293 · Space group: P2_1/c (#14)
Basic Information
Formula
SrNpSb2(SBr)4
Alex-ID
agm010342293
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,515.06
ų
Cell a
8.6052
Å
Cell b
9.9409
Å
Cell c
18.2938
Å
α angle
90.00
°
β angle
104.50
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrNpSb2(SBr)4
Sr
4.00 · 8.3%
Np
4.00 · 8.3%
Sb
8.00 · 16.7%
S
16.00 · 33.3%
Br
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0582
eV/atom
Formation energy
-1.2370
eV/atom
Corrected total energy
-243.6804
eV
Raw total energy
-233.0650
eV
Electronic Structure
Indirect band gap
0.2619
eV
Direct band gap
0.2656
eV
DOS at Fermi level
12.1383
Total magnetisation
11.9997
μB
Additional Information
Prototype ID
ABC2D4E4_22_spg14
Decomposition
NpS2 SbSBr SrBr2
Computed at
2025-03-27 17:23:57
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: agm010342293).
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 agm010342293
data_agm010342293
_cell_length_a 8.60522
_cell_length_b 9.94093
_cell_length_c 18.29376
_cell_angle_alpha 90.00000
_cell_angle_beta 104.50128
_cell_angle_gamma 90.00000
_cell_volume 1515.06405
_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
Sr1 Sr 0.11394 0.06538 0.23375 1.00000
Sr2 Sr 0.88606 0.56538 0.26625 1.00000
Sr3 Sr 0.88606 0.93462 0.76625 1.00000
Sr4 Sr 0.11394 0.43462 0.73375 1.00000
Np1 Np 0.59083 0.06137 0.21548 1.00000
Np2 Np 0.40917 0.56137 0.28452 1.00000
Np3 Np 0.40917 0.93863 0.78452 1.00000
Np4 Np 0.59083 0.43863 0.71548 1.00000
Sb1 Sb 0.25884 0.98420 0.03052 1.00000
Sb2 Sb 0.74116 0.48420 0.46948 1.00000
Sb3 Sb 0.74116 0.01580 0.96948 1.00000
Sb4 Sb 0.25884 0.51580 0.53052 1.00000
Sb5 Sb 0.70704 0.83432 0.41902 1.00000
Sb6 Sb 0.29296 0.33432 0.08098 1.00000
Sb7 Sb 0.29296 0.16568 0.58098 1.00000
Sb8 Sb 0.70704 0.66568 0.91902 1.00000
S1 S 0.62532 0.77281 0.28597 1.00000
S2 S 0.37468 0.27281 0.21403 1.00000
S3 S 0.37468 0.22719 0.71403 1.00000
S4 S 0.62532 0.72719 0.78597 1.00000
S5 S 0.93212 0.65856 0.44480 1.00000
S6 S 0.06788 0.15856 0.05520 1.00000
S7 S 0.06788 0.34144 0.55520 1.00000
S8 S 0.93212 0.84144 0.94480 1.00000
S9 S 0.50601 0.64568 0.43818 1.00000
S10 S 0.49399 0.14568 0.06182 1.00000
S11 S 0.49399 0.35432 0.56182 1.00000
S12 S 0.50601 0.85432 0.93818 1.00000
S13 S 0.33716 0.90294 0.16191 1.00000
S14 S 0.66284 0.40294 0.33809 1.00000
S15 S 0.66284 0.09706 0.83809 1.00000
S16 S 0.33716 0.59706 0.66191 1.00000
Br1 Br 0.88862 0.04189 0.35041 1.00000
Br2 Br 0.11138 0.54189 0.14959 1.00000
Br3 Br 0.11138 0.95811 0.64959 1.00000
Br4 Br 0.88862 0.45811 0.85041 1.00000
Br5 Br 0.19427 0.39747 0.35155 1.00000
Br6 Br 0.80573 0.89747 0.14845 1.00000
Br7 Br 0.80573 0.60253 0.64845 1.00000
Br8 Br 0.19427 0.10253 0.85155 1.00000
Br9 Br 0.45858 0.06068 0.35320 1.00000
Br10 Br 0.54142 0.56068 0.14680 1.00000
Br11 Br 0.54142 0.93932 0.64680 1.00000
Br12 Br 0.45858 0.43932 0.85320 1.00000
Br13 Br 0.82329 0.26445 0.19104 1.00000
Br14 Br 0.17671 0.76445 0.30896 1.00000
Br15 Br 0.17671 0.73555 0.80896 1.00000
Br16 Br 0.82329 0.23555 0.69104 1.00000
