Nd4InSbS9
Alexandria ALEXAlex-ID: agm022552873 · Space group: Aea2 (#41)
Basic Information
Formula
Nd4InSbS9
Alex-ID
agm022552873
Elements
4
Sites
60
Space group
Aea2 (#41)
Crystal system
orthorhombic
Volume
1,475.31
ų
Cell a
10.2471
Å
Cell b
10.2471
Å
Cell c
14.0535
Å
α angle
89.96
°
β angle
90.04
°
γ angle
91.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd4InSbS9
Nd
16.00 · 26.7%
In
4.00 · 6.7%
Sb
4.00 · 6.7%
S
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9170
eV/atom
Corrected total energy
-367.5325
eV
Raw total energy
-343.6479
eV
Electronic Structure
Indirect band gap
2.2923
eV
Direct band gap
2.3225
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D9_0_spg41
Decomposition
Nd4InSbS9
Computed at
2024-12-12 10:18:14
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: agm022552873).
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 agm022552873
data_agm022552873
_cell_length_a 10.24714
_cell_length_b 10.24714
_cell_length_c 14.05349
_cell_angle_alpha 89.95873
_cell_angle_beta 90.04127
_cell_angle_gamma 91.26032
_cell_volume 1475.31318
_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 0.90942 0.37277 0.81524 1.00000
Nd2 Nd 0.12644 0.59101 0.18497 1.00000
Nd3 Nd 0.40899 0.87356 0.68497 1.00000
Nd4 Nd 0.62723 0.09058 0.31524 1.00000
Nd5 Nd 0.68225 0.16180 0.60264 1.00000
Nd6 Nd 0.33849 0.81774 0.39738 1.00000
Nd7 Nd 0.18226 0.66151 0.89738 1.00000
Nd8 Nd 0.83820 0.31775 0.10264 1.00000
Nd9 Nd 0.95667 0.87510 0.68171 1.00000
Nd10 Nd 0.62395 0.54260 0.31694 1.00000
Nd11 Nd 0.45740 0.37605 0.81694 1.00000
Nd12 Nd 0.12490 0.04333 0.18171 1.00000
Nd13 Nd 0.66849 0.05263 0.89574 1.00000
Nd14 Nd 0.44681 0.83274 0.10428 1.00000
Nd15 Nd 0.16726 0.55319 0.60428 1.00000
Nd16 Nd 0.94737 0.33151 0.39574 1.00000
In1 In 0.17225 0.11061 0.90527 1.00000
In2 In 0.38841 0.32675 0.09441 1.00000
In3 In 0.67325 0.61159 0.59441 1.00000
In4 In 0.88939 0.82775 0.40527 1.00000
Sb1 Sb 0.15924 0.17894 0.60816 1.00000
Sb2 Sb 0.32152 0.34171 0.39207 1.00000
Sb3 Sb 0.65829 0.67848 0.89207 1.00000
Sb4 Sb 0.82106 0.84076 0.10816 1.00000
S1 S 0.98062 0.33734 0.59929 1.00000
S2 S 0.16240 0.51954 0.40080 1.00000
S3 S 0.48046 0.83760 0.90080 1.00000
S4 S 0.66266 0.01938 0.09929 1.00000
S5 S 0.84292 0.83612 0.92150 1.00000
S6 S 0.66250 0.65683 0.07892 1.00000
S7 S 0.34317 0.33750 0.57892 1.00000
S8 S 0.16388 0.15708 0.42150 1.00000
S9 S 0.18196 0.30273 0.79541 1.00000
S10 S 0.19713 0.31866 0.20497 1.00000
S11 S 0.68134 0.80287 0.70497 1.00000
S12 S 0.69727 0.81804 0.29541 1.00000
S13 S 0.17764 0.91511 0.80268 1.00000
S14 S 0.58445 0.32135 0.19675 1.00000
S15 S 0.67865 0.41555 0.69675 1.00000
S16 S 0.08489 0.82236 0.30268 1.00000
S17 S 0.88160 0.62214 0.50154 1.00000
S18 S 0.37786 0.11840 0.00154 1.00000
S19 S 0.88762 0.01776 0.51389 1.00000
S20 S 0.48382 0.61228 0.48522 1.00000
S21 S 0.38772 0.51618 0.98522 1.00000
S22 S 0.98224 0.11238 0.01389 1.00000
S23 S 0.18772 0.82098 0.56595 1.00000
S24 S 0.67959 0.31262 0.43372 1.00000
S25 S 0.68738 0.32041 0.93372 1.00000
S26 S 0.17902 0.81228 0.06595 1.00000
S27 S 0.99470 0.61939 0.75256 1.00000
S28 S 0.88023 0.50502 0.24804 1.00000
S29 S 0.49498 0.11977 0.74804 1.00000
S30 S 0.38061 0.00530 0.25256 1.00000
S31 S 0.50821 0.99194 0.50018 1.00000
S32 S 0.00806 0.49179 0.00018 1.00000
S33 S 0.85952 0.10953 0.75710 1.00000
S34 S 0.38969 0.64089 0.24261 1.00000
S35 S 0.35911 0.61031 0.74261 1.00000
S36 S 0.89047 0.14048 0.25710 1.00000
