CeFeH3SO7
Alexandria ALEXAlex-ID: agm006333045 · Space group: Pnma (#62)
Basic Information
Formula
CeFeH3SO7
Alex-ID
agm006333045
Elements
5
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
588.21
ų
Cell a
7.4173
Å
Cell b
7.3932
Å
Cell c
10.7264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CeFeH3SO7
Ce
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
0.0490
eV/atom
Formation energy
-2.1862
eV/atom
Corrected total energy
-365.4842
eV
Raw total energy
-332.2342
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
27.8353
Total magnetisation
20.0003
μB
Additional Information
Prototype ID
ABCD3E7_2_spg62
Decomposition
FeH2SO5 CeO2 H2O Fe(HO)2 FeS2
Computed at
2024-08-26 09:44:59.944367
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: agm006333045).
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 agm006333045
data_agm006333045
_cell_length_a 7.41727
_cell_length_b 7.39323
_cell_length_c 10.72642
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 588.21102
_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
Ce1 Ce 0.25266 0.75000 0.80089 1.00000
Ce2 Ce 0.75266 0.75000 0.69911 1.00000
Ce3 Ce 0.74734 0.25000 0.19911 1.00000
Ce4 Ce 0.24734 0.25000 0.30089 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
Fe3 Fe 0.00000 0.00000 0.00000 1.00000
Fe4 Fe 0.50000 0.50000 0.50000 1.00000
H1 H 0.23678 0.75000 0.07059 1.00000
H2 H 0.73678 0.75000 0.42941 1.00000
H3 H 0.76322 0.25000 0.92941 1.00000
H4 H 0.26322 0.25000 0.57059 1.00000
H5 H 0.99013 0.44834 0.75904 1.00000
H6 H 0.49013 0.05166 0.74096 1.00000
H7 H 0.00987 0.94834 0.24096 1.00000
H8 H 0.50987 0.55166 0.25904 1.00000
H9 H 0.00987 0.55166 0.24096 1.00000
H10 H 0.50987 0.94834 0.25904 1.00000
H11 H 0.99013 0.05166 0.75904 1.00000
H12 H 0.49013 0.44834 0.74096 1.00000
S1 S 0.62238 0.75000 0.05405 1.00000
S2 S 0.12238 0.75000 0.44595 1.00000
S3 S 0.37762 0.25000 0.94595 1.00000
S4 S 0.87762 0.25000 0.55405 1.00000
O1 O 0.56076 0.75000 0.92070 1.00000
O2 O 0.06076 0.75000 0.57930 1.00000
O3 O 0.43924 0.25000 0.07930 1.00000
O4 O 0.93924 0.25000 0.42070 1.00000
O5 O 0.46667 0.75000 0.14103 1.00000
O6 O 0.96667 0.75000 0.35897 1.00000
O7 O 0.53333 0.25000 0.85897 1.00000
O8 O 0.03333 0.25000 0.64103 1.00000
O9 O 0.26619 0.41518 0.92367 1.00000
O10 O 0.76619 0.08482 0.57633 1.00000
O11 O 0.73381 0.91518 0.07633 1.00000
O12 O 0.23381 0.58482 0.42367 1.00000
O13 O 0.73381 0.58482 0.07633 1.00000
O14 O 0.23381 0.91518 0.42367 1.00000
O15 O 0.26619 0.08482 0.92367 1.00000
O16 O 0.76619 0.41518 0.57633 1.00000
O17 O 0.13235 0.75000 0.01349 1.00000
O18 O 0.63235 0.75000 0.48651 1.00000
O19 O 0.86765 0.25000 0.98651 1.00000
O20 O 0.36765 0.25000 0.51349 1.00000
O21 O 0.96669 0.56054 0.80603 1.00000
O22 O 0.46669 0.93946 0.69397 1.00000
O23 O 0.03331 0.06054 0.19397 1.00000
O24 O 0.53331 0.43946 0.30603 1.00000
O25 O 0.03331 0.43946 0.19397 1.00000
O26 O 0.53331 0.06054 0.30603 1.00000
O27 O 0.96669 0.93946 0.80603 1.00000
O28 O 0.46669 0.56054 0.69397 1.00000
