PrH8(SO6)2
Alexandria ALEXAlex-ID: agm006709446 · Space group: Pnma (#62)
Basic Information
Formula
PrH8(SO6)2
Alex-ID
agm006709446
Elements
4
Sites
92
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,032.06
ų
Cell a
5.9048
Å
Cell b
11.6282
Å
Cell c
15.0311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrH8(SO6)2
Pr
4.00 · 4.3%
H
32.00 · 34.8%
S
8.00 · 8.7%
O
48.00 · 52.2%
Energy & Stability
Energy above hull
0.0401
eV/atom
Formation energy
-1.8778
eV/atom
Corrected total energy
-566.5743
eV
Raw total energy
-527.5568
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
41.4857
Total magnetisation
4.5933
μB
Additional Information
Prototype ID
AB2C8D12_6_spg62
Decomposition
H18SO12 SO12 Pr2(SO4)3
Computed at
2025-01-31 20:08:59
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: agm006709446).
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 agm006709446
data_agm006709446
_cell_length_a 5.90477
_cell_length_b 11.62815
_cell_length_c 15.03113
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1032.06160
_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 0.37539 0.25000 0.66232 1.00000
Pr2 Pr 0.12461 0.25000 0.16232 1.00000
Pr3 Pr 0.62461 0.75000 0.33768 1.00000
Pr4 Pr 0.87539 0.75000 0.83768 1.00000
H1 H 0.03379 0.31671 0.81712 1.00000
H2 H 0.46621 0.18329 0.31712 1.00000
H3 H 0.96621 0.81671 0.18288 1.00000
H4 H 0.53379 0.68329 0.68288 1.00000
H5 H 0.96621 0.68329 0.18288 1.00000
H6 H 0.53379 0.81671 0.68288 1.00000
H7 H 0.03379 0.18329 0.81712 1.00000
H8 H 0.46621 0.31671 0.31712 1.00000
H9 H 0.64119 0.37598 0.50665 1.00000
H10 H 0.85881 0.12402 0.00665 1.00000
H11 H 0.35881 0.87598 0.49335 1.00000
H12 H 0.14119 0.62402 0.99335 1.00000
H13 H 0.35881 0.62402 0.49335 1.00000
H14 H 0.14119 0.87598 0.99335 1.00000
H15 H 0.64119 0.12402 0.50665 1.00000
H16 H 0.85881 0.37598 0.00665 1.00000
H17 H 0.70471 0.44566 0.59256 1.00000
H18 H 0.79529 0.05434 0.09256 1.00000
H19 H 0.29529 0.94566 0.40744 1.00000
H20 H 0.20471 0.55434 0.90744 1.00000
H21 H 0.29529 0.55434 0.40744 1.00000
H22 H 0.20471 0.94566 0.90744 1.00000
H23 H 0.70471 0.05434 0.59256 1.00000
H24 H 0.79529 0.44566 0.09256 1.00000
H25 H 0.14707 0.31801 0.48021 1.00000
H26 H 0.35293 0.18199 0.98021 1.00000
H27 H 0.85293 0.81801 0.51979 1.00000
H28 H 0.64707 0.68199 0.01979 1.00000
H29 H 0.85293 0.68199 0.51979 1.00000
H30 H 0.64707 0.81801 0.01979 1.00000
H31 H 0.14707 0.18199 0.48021 1.00000
H32 H 0.35293 0.31801 0.98021 1.00000
S1 S 0.61402 0.44237 0.84892 1.00000
S2 S 0.88598 0.05763 0.34892 1.00000
S3 S 0.38598 0.94237 0.15108 1.00000
S4 S 0.11402 0.55763 0.65108 1.00000
S5 S 0.38598 0.55763 0.15108 1.00000
S6 S 0.11402 0.94237 0.65108 1.00000
S7 S 0.61402 0.05763 0.84892 1.00000
S8 S 0.88598 0.44237 0.34892 1.00000
O1 O 0.65540 0.56660 0.83265 1.00000
O2 O 0.84460 0.93340 0.33265 1.00000
O3 O 0.34460 0.06660 0.16735 1.00000
O4 O 0.15540 0.43340 0.66735 1.00000
O5 O 0.34460 0.43340 0.16735 1.00000
O6 O 0.15540 0.06660 0.66735 1.00000
O7 O 0.65540 0.93340 0.83265 1.00000
O8 O 0.84460 0.56660 0.33265 1.00000
O9 O 0.58055 0.38402 0.76155 1.00000
O10 O 0.91945 0.11598 0.26155 1.00000
O11 O 0.41945 0.88402 0.23845 1.00000
O12 O 0.08055 0.61598 0.73845 1.00000
O13 O 0.41945 0.61598 0.23845 1.00000
O14 O 0.08055 0.88402 0.73845 1.00000
O15 O 0.58055 0.11598 0.76155 1.00000
O16 O 0.91945 0.38402 0.26155 1.00000
O17 O 0.40932 0.43095 0.90516 1.00000
O18 O 0.09068 0.06905 0.40516 1.00000
O19 O 0.59068 0.93095 0.09484 1.00000
O20 O 0.90932 0.56905 0.59484 1.00000
O21 O 0.59068 0.56905 0.09484 1.00000
O22 O 0.90932 0.93095 0.59484 1.00000
O23 O 0.40932 0.06905 0.90516 1.00000
O24 O 0.09068 0.43095 0.40516 1.00000
O25 O 0.81590 0.38925 0.89138 1.00000
O26 O 0.68410 0.11075 0.39138 1.00000
O27 O 0.18410 0.88925 0.10862 1.00000
O28 O 0.31590 0.61075 0.60862 1.00000
O29 O 0.18410 0.61075 0.10862 1.00000
O30 O 0.31590 0.88925 0.60862 1.00000
O31 O 0.81590 0.11075 0.89138 1.00000
O32 O 0.68410 0.38925 0.39138 1.00000
O33 O 0.11048 0.25000 0.79039 1.00000
O34 O 0.38952 0.25000 0.29039 1.00000
O35 O 0.88952 0.75000 0.20961 1.00000
O36 O 0.61048 0.75000 0.70961 1.00000
O37 O 0.61613 0.37910 0.57172 1.00000
O38 O 0.88387 0.12090 0.07172 1.00000
O39 O 0.38387 0.87910 0.42828 1.00000
O40 O 0.11613 0.62090 0.92828 1.00000
O41 O 0.38387 0.62090 0.42828 1.00000
O42 O 0.11613 0.87910 0.92828 1.00000
O43 O 0.61613 0.12090 0.57172 1.00000
O44 O 0.88387 0.37910 0.07172 1.00000
O45 O 0.18399 0.25000 0.51726 1.00000
O46 O 0.31601 0.25000 0.01726 1.00000
O47 O 0.81601 0.75000 0.48274 1.00000
O48 O 0.68399 0.75000 0.98274 1.00000
