CeH3CSO7
Alexandria ALEXAlex-ID: agm005239724 · Space group: P4_1 (#76)
Basic Information
Formula
CeH3CSO7
Alex-ID
agm005239724
Elements
5
Sites
52
Space group
P4_1 (#76)
Crystal system
tetragonal
Volume
602.49
ų
Cell a
7.0908
Å
Cell b
7.0908
Å
Cell c
11.9829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CeH3CSO7
Ce
4.00 · 7.7%
H
12.00 · 23.1%
C
4.00 · 7.7%
S
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0554
eV/atom
Formation energy
-2.0786
eV/atom
Corrected total energy
-362.9367
eV
Raw total energy
-340.6188
eV
Electronic Structure
Indirect band gap
0.0464
eV
Direct band gap
0.0464
eV
DOS at Fermi level
32.8685
Total magnetisation
4.0001
μB
Additional Information
Prototype ID
ABCD3E7_51_spg78
Decomposition
CeO2 Ce2(SO4)3 CO2 H2O CS14
Computed at
2024-10-19 06:13:11
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: agm005239724).
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 agm005239724
data_agm005239724
_cell_length_a 7.09079
_cell_length_b 7.09079
_cell_length_c 11.98287
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 602.48948
_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 0.87470 0.61674 0.72366 1.00000
Ce2 Ce 0.12530 0.38326 0.22366 1.00000
Ce3 Ce 0.61674 0.12530 0.47366 1.00000
Ce4 Ce 0.38326 0.87470 0.97366 1.00000
H1 H 0.36867 0.53226 0.68348 1.00000
H2 H 0.63133 0.46774 0.18348 1.00000
H3 H 0.53226 0.63133 0.43348 1.00000
H4 H 0.46774 0.36867 0.93348 1.00000
H5 H 0.04490 0.89186 0.54315 1.00000
H6 H 0.95510 0.10814 0.04315 1.00000
H7 H 0.89186 0.95510 0.29315 1.00000
H8 H 0.10814 0.04490 0.79315 1.00000
H9 H 0.10106 0.68610 0.50256 1.00000
H10 H 0.89894 0.31390 0.00256 1.00000
H11 H 0.68610 0.89894 0.25256 1.00000
H12 H 0.31390 0.10106 0.75256 1.00000
C1 C 0.37166 0.61758 0.76043 1.00000
C2 C 0.62834 0.38242 0.26043 1.00000
C3 C 0.61758 0.62834 0.51043 1.00000
C4 C 0.38242 0.37166 0.01043 1.00000
S1 S 0.72552 0.11301 0.77917 1.00000
S2 S 0.27448 0.88699 0.27917 1.00000
S3 S 0.11301 0.27448 0.52917 1.00000
S4 S 0.88699 0.72552 0.02917 1.00000
O1 O 0.87420 0.96376 0.76373 1.00000
O2 O 0.12580 0.03624 0.26373 1.00000
O3 O 0.96376 0.12580 0.51373 1.00000
O4 O 0.03624 0.87420 0.01373 1.00000
O5 O 0.61110 0.06898 0.87897 1.00000
O6 O 0.38890 0.93102 0.37897 1.00000
O7 O 0.06898 0.38890 0.62897 1.00000
O8 O 0.93102 0.61110 0.12897 1.00000
O9 O 0.60092 0.11918 0.67975 1.00000
O10 O 0.39908 0.88082 0.17975 1.00000
O11 O 0.11918 0.39908 0.42975 1.00000
O12 O 0.88082 0.60092 0.92975 1.00000
O13 O 0.81771 0.29731 0.79741 1.00000
O14 O 0.18229 0.70269 0.29741 1.00000
O15 O 0.29731 0.18229 0.54741 1.00000
O16 O 0.70269 0.81771 0.04741 1.00000
O17 O 0.21663 0.66124 0.80672 1.00000
O18 O 0.78337 0.33876 0.30672 1.00000
O19 O 0.66124 0.78337 0.55672 1.00000
O20 O 0.33876 0.21663 0.05672 1.00000
O21 O 0.53083 0.66684 0.80144 1.00000
O22 O 0.46917 0.33316 0.30144 1.00000
O23 O 0.66684 0.46917 0.55144 1.00000
O24 O 0.33316 0.53083 0.05144 1.00000
O25 O 0.07196 0.76192 0.56872 1.00000
O26 O 0.92804 0.23808 0.06872 1.00000
O27 O 0.76192 0.92804 0.31872 1.00000
O28 O 0.23808 0.07196 0.81872 1.00000
