PrFeH3SO7
Alexandria ALEXAlex-ID: agm006333376 · Space group: Pnma (#62)
Basic Information
Formula
PrFeH3SO7
Alex-ID
agm006333376
Elements
5
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
587.04
ų
Cell a
7.4148
Å
Cell b
7.3773
Å
Cell c
10.7318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PrFeH3SO7
Pr
4.00 · 7.7%
Fe
4.00 · 7.7%
H
12.00 · 23.1%
S
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2128
eV/atom
Corrected total energy
-362.2680
eV
Raw total energy
-329.0181
eV
Electronic Structure
Indirect band gap
3.8685
eV
Direct band gap
3.8736
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0131
μB
Additional Information
Prototype ID
ABCD3E7_2_spg62
Decomposition
PrFeH3SO7
Computed at
2025-01-18 07:36:48
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: agm006333376).
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 agm006333376
data_agm006333376
_cell_length_a 7.41475
_cell_length_b 7.37735
_cell_length_c 10.73181
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 587.04334
_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 0.75406 0.25000 0.30330 1.00000
Pr2 Pr 0.25406 0.25000 0.19670 1.00000
Pr3 Pr 0.24594 0.75000 0.69670 1.00000
Pr4 Pr 0.74594 0.75000 0.80330 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.50000 0.00000 1.00000
Fe3 Fe 0.50000 0.50000 0.50000 1.00000
Fe4 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.73718 0.25000 0.57207 1.00000
H2 H 0.23718 0.25000 0.92793 1.00000
H3 H 0.26282 0.75000 0.42793 1.00000
H4 H 0.76282 0.75000 0.07207 1.00000
H5 H 0.49095 0.94794 0.25995 1.00000
H6 H 0.99095 0.55206 0.24005 1.00000
H7 H 0.50905 0.44794 0.74005 1.00000
H8 H 0.00905 0.05206 0.75995 1.00000
H9 H 0.50905 0.05206 0.74005 1.00000
H10 H 0.00905 0.44794 0.75995 1.00000
H11 H 0.49095 0.55206 0.25995 1.00000
H12 H 0.99095 0.94794 0.24005 1.00000
S1 S 0.12147 0.25000 0.55404 1.00000
S2 S 0.62147 0.25000 0.94596 1.00000
S3 S 0.87853 0.75000 0.44596 1.00000
S4 S 0.37853 0.75000 0.05404 1.00000
O1 O 0.06053 0.25000 0.42049 1.00000
O2 O 0.56053 0.25000 0.07951 1.00000
O3 O 0.93947 0.75000 0.57951 1.00000
O4 O 0.43947 0.75000 0.92049 1.00000
O5 O 0.96557 0.25000 0.64067 1.00000
O6 O 0.46557 0.25000 0.85933 1.00000
O7 O 0.03443 0.75000 0.35933 1.00000
O8 O 0.53443 0.75000 0.14067 1.00000
O9 O 0.76717 0.91563 0.42355 1.00000
O10 O 0.26717 0.58437 0.07645 1.00000
O11 O 0.23283 0.41563 0.57645 1.00000
O12 O 0.73283 0.08437 0.92355 1.00000
O13 O 0.23283 0.08437 0.57645 1.00000
O14 O 0.73283 0.41563 0.92355 1.00000
O15 O 0.76717 0.58437 0.42355 1.00000
O16 O 0.26717 0.91563 0.07645 1.00000
O17 O 0.63352 0.25000 0.51440 1.00000
O18 O 0.13352 0.25000 0.98560 1.00000
O19 O 0.36648 0.75000 0.48560 1.00000
O20 O 0.86648 0.75000 0.01440 1.00000
O21 O 0.46791 0.06061 0.30649 1.00000
O22 O 0.96791 0.43939 0.19351 1.00000
O23 O 0.53209 0.56061 0.69351 1.00000
O24 O 0.03209 0.93939 0.80649 1.00000
O25 O 0.53209 0.93939 0.69351 1.00000
O26 O 0.03209 0.56061 0.80649 1.00000
O27 O 0.46791 0.43939 0.30649 1.00000
O28 O 0.96791 0.06061 0.19351 1.00000
