Pr2H16S3O20
Alexandria ALEXAlex-ID: agm005284485 · Space group: C2/c (#15)
Basic Information
Formula
Pr2H16S3O20
Alex-ID
agm005284485
Elements
4
Sites
82
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
861.45
ų
Cell a
6.9334
Å
Cell b
7.6990
Å
Cell c
18.5727
Å
α angle
101.86
°
β angle
90.00
°
γ angle
116.76
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr2H16S3O20
Pr
4.00 · 4.9%
H
32.00 · 39.0%
S
6.00 · 7.3%
O
40.00 · 48.8%
Energy & Stability
Energy above hull
0.0039
eV/atom
Formation energy
-1.9405
eV/atom
Corrected total energy
-505.0230
eV
Raw total energy
-472.9506
eV
Electronic Structure
Indirect band gap
5.4746
eV
Direct band gap
5.4809
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3349
μB
Additional Information
Prototype ID
A2B3C16D20_2_spg15
Decomposition
Pr2(SO4)3 H2O
Computed at
2024-10-19 16:36:56
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: agm005284485).
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 agm005284485
data_agm005284485
_cell_length_a 6.93341
_cell_length_b 7.69904
_cell_length_c 18.57274
_cell_angle_alpha 101.86197
_cell_angle_beta 90.00000
_cell_angle_gamma 116.76150
_cell_volume 861.45345
_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 0.85714 0.65781 0.60566 1.00000
Pr2 Pr 0.19933 0.34219 0.89434 1.00000
Pr3 Pr 0.14286 0.34219 0.39434 1.00000
Pr4 Pr 0.80067 0.65781 0.10566 1.00000
H1 H 0.69988 0.98758 0.66268 1.00000
H2 H 0.71230 0.01242 0.83732 1.00000
H3 H 0.30012 0.01242 0.33732 1.00000
H4 H 0.28770 0.98758 0.16268 1.00000
H5 H 0.95114 0.10567 0.65037 1.00000
H6 H 0.84547 0.89433 0.84963 1.00000
H7 H 0.04886 0.89433 0.34963 1.00000
H8 H 0.15453 0.10567 0.15037 1.00000
H9 H 0.79568 0.54059 0.75650 1.00000
H10 H 0.25509 0.45941 0.74350 1.00000
H11 H 0.20432 0.45941 0.24350 1.00000
H12 H 0.74491 0.54059 0.25650 1.00000
H13 H 0.64408 0.33202 0.70008 1.00000
H14 H 0.31205 0.66798 0.79992 1.00000
H15 H 0.35592 0.66798 0.29992 1.00000
H16 H 0.68795 0.33202 0.20008 1.00000
H17 H 0.49072 0.27221 0.51737 1.00000
H18 H 0.21851 0.72779 0.98263 1.00000
H19 H 0.50928 0.72779 0.48263 1.00000
H20 H 0.78149 0.27221 0.01737 1.00000
H21 H 0.69409 0.22837 0.50306 1.00000
H22 H 0.46572 0.77163 0.99694 1.00000
H23 H 0.30591 0.77163 0.49694 1.00000
H24 H 0.53428 0.22837 0.00306 1.00000
H25 H 0.32469 0.98619 0.60743 1.00000
H26 H 0.33851 0.01381 0.89257 1.00000
H27 H 0.67531 0.01381 0.39257 1.00000
H28 H 0.66149 0.98619 0.10743 1.00000
H29 H 0.19978 0.02680 0.54646 1.00000
H30 H 0.17298 0.97320 0.95354 1.00000
H31 H 0.80022 0.97320 0.45354 1.00000
H32 H 0.82702 0.02680 0.04646 1.00000
S1 S 0.33661 0.00000 0.75000 1.00000
S2 S 0.66339 1.00000 0.25000 1.00000
S3 S 0.75449 0.57781 0.41011 1.00000
S4 S 0.17668 0.42219 0.08989 1.00000
S5 S 0.24551 0.42219 0.58989 1.00000
S6 S 0.82332 0.57781 0.91011 1.00000
O1 O 0.82589 0.97052 0.64479 1.00000
O2 O 0.85536 0.02948 0.85521 1.00000
O3 O 0.17411 0.02948 0.35521 1.00000
O4 O 0.14464 0.97052 0.14479 1.00000
O5 O 0.74672 0.47396 0.70346 1.00000
O6 O 0.27276 0.52604 0.79654 1.00000
O7 O 0.25328 0.52604 0.29654 1.00000
O8 O 0.72724 0.47396 0.20346 1.00000
O9 O 0.63457 0.30028 0.53918 1.00000
O10 O 0.33429 0.69972 0.96082 1.00000
O11 O 0.36543 0.69972 0.46082 1.00000
O12 O 0.66571 0.30028 0.03918 1.00000
O13 O 0.20924 0.91880 0.56463 1.00000
O14 O 0.29043 0.08120 0.93537 1.00000
O15 O 0.79076 0.08120 0.43537 1.00000
O16 O 0.70957 0.91880 0.06463 1.00000
O17 O 0.12809 0.82952 0.71333 1.00000
O18 O 0.29857 0.17048 0.78667 1.00000
O19 O 0.87191 0.17048 0.28667 1.00000
O20 O 0.70143 0.82952 0.21333 1.00000
O21 O 0.49092 0.06304 0.69293 1.00000
O22 O 0.42788 0.93696 0.80707 1.00000
O23 O 0.50908 0.93696 0.30707 1.00000
O24 O 0.57212 0.06304 0.19293 1.00000
O25 O 0.77181 0.72807 0.48058 1.00000
O26 O 0.04374 0.27193 0.01942 1.00000
O27 O 0.22819 0.27193 0.51942 1.00000
O28 O 0.95626 0.72807 0.98058 1.00000
O29 O 0.90514 0.49748 0.42465 1.00000
O30 O 0.40766 0.50252 0.07535 1.00000
O31 O 0.09486 0.50252 0.57535 1.00000
O32 O 0.59234 0.49748 0.92465 1.00000
O33 O 0.52840 0.41446 0.39440 1.00000
O34 O 0.11394 0.58554 0.10560 1.00000
O35 O 0.47160 0.58554 0.60560 1.00000
O36 O 0.88606 0.41446 0.89440 1.00000
O37 O 0.81434 0.68036 0.34842 1.00000
O38 O 0.13398 0.31964 0.15158 1.00000
O39 O 0.18566 0.31964 0.65158 1.00000
O40 O 0.86602 0.68036 0.84842 1.00000
