SrCuH3ClO3
Alexandria ALEXAlex-ID: agm003280403 · Space group: Pmn2_1 (#31)
Basic Information
Formula
SrCuH3ClO3
Alex-ID
agm003280403
Elements
5
Sites
54
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
705.36
ų
Cell a
6.5902
Å
Cell b
6.5909
Å
Cell c
16.2392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrCuH3ClO3
Sr
6.00 · 11.1%
Cu
6.00 · 11.1%
H
18.00 · 33.3%
Cl
6.00 · 11.1%
O
18.00 · 33.3%
Energy & Stability
Energy above hull
0.0264
eV/atom
Formation energy
-1.7446
eV/atom
Corrected total energy
-284.3888
eV
Raw total energy
-271.7476
eV
Electronic Structure
Indirect band gap
0.4280
eV
Direct band gap
0.4597
eV
DOS at Fermi level
0.0123
Total magnetisation
6.0305
μB
Additional Information
Prototype ID
ABCD3E3_3_spg31
Decomposition
SrHClO CuO H2O
Computed at
2022-05-14 08:37:47.470309
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: agm003280403).
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 agm003280403
data_agm003280403
_cell_length_a 6.59023
_cell_length_b 6.59094
_cell_length_c 16.23923
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 705.36444
_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
Sr1 Sr 0.09740 0.33688 0.00000 1.00000
Sr2 Sr 0.59740 0.66312 0.50000 1.00000
Sr3 Sr 0.43136 0.07420 0.17258 1.00000
Sr4 Sr 0.43136 0.07420 0.82742 1.00000
Sr5 Sr 0.93136 0.92580 0.32742 1.00000
Sr6 Sr 0.93136 0.92580 0.67258 1.00000
Cu1 Cu 0.60061 0.47622 0.00000 1.00000
Cu2 Cu 0.10061 0.52378 0.50000 1.00000
Cu3 Cu 0.92126 0.80105 0.09928 1.00000
Cu4 Cu 0.92126 0.80105 0.90072 1.00000
Cu5 Cu 0.42126 0.19895 0.40072 1.00000
Cu6 Cu 0.42126 0.19895 0.59928 1.00000
H1 H 0.77650 0.46239 0.13611 1.00000
H2 H 0.77650 0.46239 0.86389 1.00000
H3 H 0.27650 0.53761 0.36389 1.00000
H4 H 0.27650 0.53761 0.63611 1.00000
H5 H 0.20956 0.82486 0.00000 1.00000
H6 H 0.70956 0.17514 0.50000 1.00000
H7 H 0.68046 0.70952 0.20560 1.00000
H8 H 0.68046 0.70952 0.79440 1.00000
H9 H 0.18046 0.29048 0.29440 1.00000
H10 H 0.18046 0.29048 0.70560 1.00000
H11 H 0.38931 0.50848 0.12610 1.00000
H12 H 0.38931 0.50848 0.87390 1.00000
H13 H 0.88931 0.49152 0.37390 1.00000
H14 H 0.88931 0.49152 0.62610 1.00000
H15 H 0.97048 0.13843 0.15584 1.00000
H16 H 0.97048 0.13843 0.84416 1.00000
H17 H 0.47048 0.86157 0.34416 1.00000
H18 H 0.47048 0.86157 0.65584 1.00000
Cl1 Cl 0.51807 0.94022 0.00000 1.00000
Cl2 Cl 0.01807 0.05978 0.50000 1.00000
Cl3 Cl 0.26547 0.68033 0.24188 1.00000
Cl4 Cl 0.26547 0.68033 0.75812 1.00000
Cl5 Cl 0.76547 0.31967 0.25812 1.00000
Cl6 Cl 0.76547 0.31967 0.74188 1.00000
O1 O 0.81858 0.51931 0.08273 1.00000
O2 O 0.81858 0.51931 0.91727 1.00000
O3 O 0.31858 0.48069 0.41727 1.00000
O4 O 0.31858 0.48069 0.58273 1.00000
O5 O 0.08403 0.74361 0.00000 1.00000
O6 O 0.58403 0.25639 0.50000 1.00000
O7 O 0.74296 0.84178 0.19544 1.00000
O8 O 0.74296 0.84178 0.80456 1.00000
O9 O 0.24296 0.15822 0.30456 1.00000
O10 O 0.24296 0.15822 0.69544 1.00000
O11 O 0.40934 0.39557 0.08760 1.00000
O12 O 0.40934 0.39557 0.91240 1.00000
O13 O 0.90934 0.60443 0.41240 1.00000
O14 O 0.90934 0.60443 0.58760 1.00000
O15 O 0.05469 0.06624 0.11551 1.00000
O16 O 0.05469 0.06624 0.88449 1.00000
O17 O 0.55469 0.93376 0.38449 1.00000
O18 O 0.55469 0.93376 0.61551 1.00000
