Pr11S16
Alexandria ALEXAlex-ID: agm007752987 · Space group: P2_12_12 (#18)
Basic Information
Formula
Pr11S16
Alex-ID
agm007752987
Elements
2
Sites
54
Space group
P2_12_12 (#18)
Crystal system
orthorhombic
Volume
1,301.23
ų
Cell a
8.6273
Å
Cell b
8.6718
Å
Cell c
17.3928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr11S16
Pr
22.00 · 40.7%
S
32.00 · 59.3%
Energy & Stability
Energy above hull
0.0086
eV/atom
Formation energy
-2.4393
eV/atom
Corrected total energy
-369.0493
eV
Raw total energy
-347.8186
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5740
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A11B16_3_spg18
Decomposition
PrS Pr2S3
Computed at
2025-01-19 09:23:29
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: agm007752987).
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 agm007752987
data_agm007752987
_cell_length_a 8.62728
_cell_length_b 8.67181
_cell_length_c 17.39276
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1301.22503
_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 0.73651 0.62124 0.87761 1.00000
Pr2 Pr 0.50079 0.25242 0.81900 1.00000
Pr3 Pr 0.87875 0.00475 0.75194 1.00000
Pr4 Pr 0.73794 0.36461 0.62119 1.00000
Pr5 Pr 0.49921 0.75242 0.68100 1.00000
Pr6 Pr 0.26349 0.12124 0.62239 1.00000
Pr7 Pr 0.12125 0.50475 0.74806 1.00000
Pr8 Pr 0.97379 0.75870 0.56007 1.00000
Pr9 Pr 0.35906 0.50000 0.50000 1.00000
Pr10 Pr 0.26349 0.87876 0.37761 1.00000
Pr11 Pr 0.97379 0.24130 0.43993 1.00000
Pr12 Pr 0.73794 0.63539 0.37881 1.00000
Pr13 Pr 0.49921 0.24758 0.31900 1.00000
Pr14 Pr 0.87875 0.99525 0.24806 1.00000
Pr15 Pr 0.73651 0.37876 0.12239 1.00000
Pr16 Pr 0.50079 0.74758 0.18100 1.00000
Pr17 Pr 0.26206 0.13539 0.12119 1.00000
Pr18 Pr 0.12125 0.49525 0.25194 1.00000
Pr19 Pr 0.02621 0.74130 0.06007 1.00000
Pr20 Pr 0.26206 0.86461 0.87881 1.00000
Pr21 Pr 0.02621 0.25870 0.93993 1.00000
Pr22 Pr 0.64094 0.00000 0.00000 1.00000
S1 S 0.17889 0.18216 0.78600 1.00000
S2 S 0.58351 0.92356 0.84104 1.00000
S3 S 0.57834 0.07696 0.67194 1.00000
S4 S 0.42166 0.57696 0.82806 1.00000
S5 S 0.41649 0.42356 0.65896 1.00000
S6 S 0.17868 0.82999 0.71594 1.00000
S7 S 0.82132 0.32999 0.78406 1.00000
S8 S 0.82111 0.68216 0.71400 1.00000
S9 S 0.65829 0.66838 0.53942 1.00000
S10 S 0.05888 0.43646 0.58806 1.00000
S11 S 0.05888 0.56354 0.41194 1.00000
S12 S 0.93684 0.08006 0.59293 1.00000
S13 S 0.93684 0.91994 0.40707 1.00000
S14 S 0.65829 0.33162 0.46058 1.00000
S15 S 0.29962 0.81769 0.53856 1.00000
S16 S 0.29962 0.18231 0.46144 1.00000
S17 S 0.17868 0.17001 0.28406 1.00000
S18 S 0.57834 0.92304 0.32806 1.00000
S19 S 0.58351 0.07644 0.15896 1.00000
S20 S 0.41649 0.57644 0.34104 1.00000
S21 S 0.42166 0.42304 0.17194 1.00000
S22 S 0.17889 0.81784 0.21400 1.00000
S23 S 0.82111 0.31784 0.28600 1.00000
S24 S 0.82132 0.67001 0.21594 1.00000
S25 S 0.70038 0.68231 0.03856 1.00000
S26 S 0.06316 0.41994 0.09293 1.00000
S27 S 0.94112 0.06354 0.08806 1.00000
S28 S 0.06316 0.58006 0.90707 1.00000
S29 S 0.94112 0.93646 0.91194 1.00000
S30 S 0.70038 0.31769 0.96144 1.00000
S31 S 0.34171 0.83162 0.03942 1.00000
S32 S 0.34171 0.16838 0.96058 1.00000
