PrNdSb2(SI)4
Alexandria ALEXAlex-ID: agm010347847 · Space group: P2_1/c (#14)
Basic Information
Formula
PrNdSb2(SI)4
Alex-ID
agm010347847
Elements
5
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,552.50
ų
Cell a
9.1868
Å
Cell b
9.4738
Å
Cell c
18.4203
Å
α angle
90.00
°
β angle
104.45
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrNdSb2(SI)4
Pr
4.00 · 8.3%
Nd
4.00 · 8.3%
Sb
8.00 · 16.7%
S
16.00 · 33.3%
I
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0086
eV/atom
Formation energy
-1.2624
eV/atom
Corrected total energy
-222.6410
eV
Raw total energy
-212.0256
eV
Electronic Structure
Indirect band gap
1.9770
eV
Direct band gap
2.1077
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E4_0_spg14
Decomposition
SbI3 SbSI PrNdS3
Computed at
2024-12-30 20:39:01
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: agm010347847).
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 agm010347847
data_agm010347847
_cell_length_a 9.18682
_cell_length_b 9.47378
_cell_length_c 18.42026
_cell_angle_alpha 90.00000
_cell_angle_beta 104.44629
_cell_angle_gamma 90.00000
_cell_volume 1552.49777
_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
Pr1 Pr 0.62862 0.12241 0.24174 1.00000
Pr2 Pr 0.37138 0.62241 0.25826 1.00000
Pr3 Pr 0.37138 0.87759 0.75826 1.00000
Pr4 Pr 0.62862 0.37759 0.74174 1.00000
Nd1 Nd 0.10286 0.12471 0.23633 1.00000
Nd2 Nd 0.89714 0.62471 0.26367 1.00000
Nd3 Nd 0.89714 0.87529 0.76367 1.00000
Nd4 Nd 0.10286 0.37529 0.73633 1.00000
Sb1 Sb 0.77480 0.94777 0.06175 1.00000
Sb2 Sb 0.22520 0.44777 0.43825 1.00000
Sb3 Sb 0.22520 0.05223 0.93825 1.00000
Sb4 Sb 0.77480 0.55223 0.56175 1.00000
Sb5 Sb 0.22143 0.82665 0.43078 1.00000
Sb6 Sb 0.77857 0.32665 0.06922 1.00000
Sb7 Sb 0.77857 0.17335 0.56922 1.00000
Sb8 Sb 0.22143 0.67335 0.93078 1.00000
S1 S 0.15513 0.82141 0.29389 1.00000
S2 S 0.84487 0.32141 0.20611 1.00000
S3 S 0.84487 0.17859 0.70611 1.00000
S4 S 0.15513 0.67859 0.79389 1.00000
S5 S 0.41615 0.63541 0.43143 1.00000
S6 S 0.58385 0.13541 0.06857 1.00000
S7 S 0.58385 0.36459 0.56857 1.00000
S8 S 0.41615 0.86459 0.93143 1.00000
S9 S 0.02651 0.63579 0.43270 1.00000
S10 S 0.97349 0.13579 0.06730 1.00000
S11 S 0.97349 0.36421 0.56730 1.00000
S12 S 0.02651 0.86421 0.93270 1.00000
S13 S 0.84089 0.92960 0.19899 1.00000
S14 S 0.15911 0.42960 0.30101 1.00000
S15 S 0.15911 0.07040 0.80101 1.00000
S16 S 0.84089 0.57040 0.69899 1.00000
I1 I 0.41235 0.11882 0.37186 1.00000
I2 I 0.58765 0.61882 0.12814 1.00000
I3 I 0.58765 0.88118 0.62814 1.00000
I4 I 0.41235 0.38118 0.87186 1.00000
I5 I 0.66671 0.42618 0.34401 1.00000
I6 I 0.33329 0.92618 0.15599 1.00000
I7 I 0.33329 0.57382 0.65599 1.00000
I8 I 0.66671 0.07382 0.84401 1.00000
I9 I 0.96698 0.11795 0.38348 1.00000
I10 I 0.03302 0.61795 0.11652 1.00000
I11 I 0.03302 0.88205 0.61652 1.00000
I12 I 0.96698 0.38205 0.88348 1.00000
I13 I 0.33507 0.31920 0.16217 1.00000
I14 I 0.66493 0.81920 0.33783 1.00000
I15 I 0.66493 0.68080 0.83783 1.00000
I16 I 0.33507 0.18080 0.66217 1.00000
