H9ClO4
Alexandria ALEXAlex-ID: agm006517062 · Space group: P2_1 (#4)
Basic Information
Formula
H9ClO4
Alex-ID
agm006517062
Elements
3
Sites
56
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
550.92
ų
Cell a
6.6225
Å
Cell b
12.0179
Å
Cell c
7.5388
Å
α angle
90.00
°
β angle
113.33
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H9ClO4
H
36.00 · 64.3%
Cl
4.00 · 7.1%
O
16.00 · 28.6%
Energy & Stability
Energy above hull
0.0145
eV/atom
Formation energy
-1.3183
eV/atom
Corrected total energy
-274.8018
eV
Raw total energy
-263.5652
eV
Electronic Structure
Indirect band gap
4.8719
eV
Direct band gap
4.9385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2347
μB
Additional Information
Prototype ID
AB4C9_15_spg4
Decomposition
H7ClO3 H2O
Computed at
2025-01-04 09:05:39
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: agm006517062).
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 agm006517062
data_agm006517062
_cell_length_a 6.62246
_cell_length_b 12.01791
_cell_length_c 7.53877
_cell_angle_alpha 90.00000
_cell_angle_beta 113.33448
_cell_angle_gamma 90.00000
_cell_volume 550.92224
_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
H1 H 0.83079 0.33802 0.98958 1.00000
H2 H 0.56019 0.26361 0.01887 1.00000
H3 H 0.43981 0.76361 0.98113 1.00000
H4 H 0.16921 0.83802 0.01042 1.00000
H5 H 0.46823 0.17951 0.15037 1.00000
H6 H 0.27469 0.23640 0.95173 1.00000
H7 H 0.53177 0.67951 0.84963 1.00000
H8 H 0.72531 0.73640 0.04827 1.00000
H9 H 0.02383 0.13958 0.82195 1.00000
H10 H 0.08249 0.21848 0.67398 1.00000
H11 H 0.97617 0.63958 0.17805 1.00000
H12 H 0.91751 0.71848 0.32602 1.00000
H13 H 0.24163 0.26692 0.47690 1.00000
H14 H 0.04863 0.17957 0.38101 1.00000
H15 H 0.75837 0.76692 0.52310 1.00000
H16 H 0.95137 0.67957 0.61899 1.00000
H17 H 0.54657 0.18197 0.49558 1.00000
H18 H 0.59870 0.30967 0.50250 1.00000
H19 H 0.67170 0.26570 0.80960 1.00000
H20 H 0.45343 0.68197 0.50442 1.00000
H21 H 0.40130 0.80967 0.49750 1.00000
H22 H 0.32830 0.76570 0.19040 1.00000
H23 H 0.67984 0.44646 0.29076 1.00000
H24 H 0.90242 0.34816 0.41130 1.00000
H25 H 0.09758 0.84816 0.58870 1.00000
H26 H 0.32016 0.94646 0.70924 1.00000
H27 H 0.00874 0.52207 0.81766 1.00000
H28 H 0.16145 0.53516 0.69735 1.00000
H29 H 0.87486 0.45885 0.53486 1.00000
H30 H 0.99126 0.02207 0.18234 1.00000
H31 H 0.83855 0.03516 0.30265 1.00000
H32 H 0.12514 0.95885 0.46514 1.00000
H33 H 0.54159 0.50331 0.02129 1.00000
H34 H 0.38026 0.49466 0.13302 1.00000
H35 H 0.45841 0.00331 0.97871 1.00000
H36 H 0.61974 0.99466 0.86698 1.00000
Cl1 Cl 0.46583 0.53844 0.69948 1.00000
Cl2 Cl 0.53417 0.03844 0.30052 1.00000
Cl3 Cl 0.05258 0.48138 0.09488 1.00000
Cl4 Cl 0.94742 0.98138 0.90512 1.00000
O1 O 0.72746 0.27428 0.95220 1.00000
O2 O 0.27254 0.77428 0.04780 1.00000
O3 O 0.43273 0.25035 0.07209 1.00000
O4 O 0.56727 0.75035 0.92791 1.00000
O5 O 0.07450 0.21512 0.80339 1.00000
O6 O 0.92550 0.71512 0.19661 1.00000
O7 O 0.08424 0.25179 0.45217 1.00000
O8 O 0.91576 0.75179 0.54783 1.00000
O9 O 0.52720 0.25324 0.55299 1.00000
O10 O 0.47280 0.75324 0.44701 1.00000
O11 O 0.78917 0.40160 0.42511 1.00000
O12 O 0.21083 0.90160 0.57489 1.00000
O13 O 0.00503 0.54001 0.68597 1.00000
O14 O 0.99497 0.04001 0.31403 1.00000
O15 O 0.53670 0.50784 0.15041 1.00000
O16 O 0.46330 0.00784 0.84959 1.00000
