Pr2S3O20
Alexandria ALEXAlex-ID: agm005242809 · Space group: C2/c (#15)
Basic Information
Formula
Pr2S3O20
Alex-ID
agm005242809
Elements
3
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
811.22
ų
Cell a
6.9074
Å
Cell b
6.3495
Å
Cell c
22.0858
Å
α angle
93.03
°
β angle
90.00
°
γ angle
122.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr2S3O20
Pr
4.00 · 8.0%
S
6.00 · 12.0%
O
40.00 · 80.0%
Energy & Stability
Energy above hull
0.6546
eV/atom
Formation energy
-1.3116
eV/atom
Corrected total energy
-307.8096
eV
Raw total energy
-275.7372
eV
Electronic Structure
Indirect band gap
0.3348
eV
Direct band gap
0.3926
eV
DOS at Fermi level
0.7621
Total magnetisation
31.7606
μB
Additional Information
Prototype ID
A2B3C20_2_spg15
Decomposition
Pr2SO6 Pr2(SO4)3 SO12
Computed at
2024-10-13 09:41:02
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: agm005242809).
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 agm005242809
data_agm005242809
_cell_length_a 6.90745
_cell_length_b 6.34952
_cell_length_c 22.08576
_cell_angle_alpha 93.02513
_cell_angle_beta 90.00000
_cell_angle_gamma 122.95191
_cell_volume 811.21924
_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 0.17845 0.35454 0.39324 1.00000
Pr2 Pr 0.82390 0.64546 0.10676 1.00000
Pr3 Pr 0.82155 0.64546 0.60676 1.00000
Pr4 Pr 0.17610 0.35454 0.89324 1.00000
S1 S 0.81309 0.63287 0.93276 1.00000
S2 S 0.18023 0.36713 0.56724 1.00000
S3 S 0.18691 0.36713 0.06724 1.00000
S4 S 0.81977 0.63287 0.43276 1.00000
S5 S 0.14699 0.00000 0.75000 1.00000
S6 S 0.85301 1.00000 0.25000 1.00000
O1 O 0.78835 0.62132 0.99905 1.00000
O2 O 0.16703 0.37868 0.50095 1.00000
O3 O 0.21165 0.37868 0.00095 1.00000
O4 O 0.83297 0.62132 0.49905 1.00000
O5 O 0.94186 0.90252 0.91688 1.00000
O6 O 0.03934 0.09748 0.58312 1.00000
O7 O 0.05814 0.09748 0.08312 1.00000
O8 O 0.96066 0.90252 0.41688 1.00000
O9 O 0.58169 0.49533 0.90170 1.00000
O10 O 0.08637 0.50467 0.59830 1.00000
O11 O 0.41831 0.50467 0.09830 1.00000
O12 O 0.91363 0.49533 0.40170 1.00000
O13 O 0.94197 0.52071 0.91158 1.00000
O14 O 0.42125 0.47929 0.58842 1.00000
O15 O 0.05803 0.47929 0.08842 1.00000
O16 O 0.57875 0.52071 0.41158 1.00000
O17 O 0.18543 0.83222 0.78686 1.00000
O18 O 0.35321 0.16778 0.71314 1.00000
O19 O 0.81457 0.16778 0.21314 1.00000
O20 O 0.64679 0.83222 0.28686 1.00000
O21 O 0.94085 0.83074 0.71020 1.00000
O22 O 0.11012 0.16926 0.78980 1.00000
O23 O 0.05915 0.16926 0.28980 1.00000
O24 O 0.88988 0.83074 0.21020 1.00000
O25 O 0.54377 0.28690 0.17639 1.00000
O26 O 0.25686 0.71310 0.32361 1.00000
O27 O 0.45623 0.71310 0.82361 1.00000
O28 O 0.74314 0.28690 0.67639 1.00000
O29 O 0.56229 0.16704 0.08457 1.00000
O30 O 0.39525 0.83296 0.41543 1.00000
O31 O 0.43771 0.83296 0.91543 1.00000
O32 O 0.60475 0.16704 0.58457 1.00000
O33 O 0.28059 0.96276 0.13233 1.00000
O34 O 0.31782 0.03724 0.36767 1.00000
O35 O 0.71941 0.03724 0.86767 1.00000
O36 O 0.68218 0.96276 0.63233 1.00000
O37 O 0.31838 0.03021 0.87402 1.00000
O38 O 0.28817 0.96979 0.62598 1.00000
O39 O 0.68162 0.96979 0.12598 1.00000
O40 O 0.71183 0.03021 0.37402 1.00000
