CaH8(ClO6)2
Alexandria ALEXAlex-ID: agm005237139 · Space group: P-1 (#2)
Basic Information
Formula
CaH8(ClO6)2
Alex-ID
agm005237139
Elements
4
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
518.17
ų
Cell a
5.5635
Å
Cell b
7.9439
Å
Cell c
11.9384
Å
α angle
79.20
°
β angle
90.49
°
γ angle
89.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaH8(ClO6)2
Ca
2.00 · 4.3%
H
16.00 · 34.8%
Cl
4.00 · 8.7%
O
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2873
eV/atom
Corrected total energy
-239.0699
eV
Raw total energy
-222.2149
eV
Electronic Structure
Indirect band gap
5.3389
eV
Direct band gap
5.3722
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.3581
μB
Additional Information
Prototype ID
AB2C8D12_5_spg2
Decomposition
CaH8(ClO6)2
Computed at
2022-12-15 00:13:33.823533
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: agm005237139).
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 agm005237139
data_agm005237139
_cell_length_a 5.56353
_cell_length_b 7.94394
_cell_length_c 11.93844
_cell_angle_alpha 79.19688
_cell_angle_beta 90.49196
_cell_angle_gamma 89.02005
_cell_volume 518.17073
_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
Ca1 Ca 0.01126 0.76199 0.24825 1.00000
Ca2 Ca 0.98874 0.23801 0.75175 1.00000
H1 H 0.54560 0.90672 0.33023 1.00000
H2 H 0.45440 0.09328 0.66977 1.00000
H3 H 0.31387 0.32407 0.93974 1.00000
H4 H 0.68613 0.67593 0.06026 1.00000
H5 H 0.53096 0.43649 0.78552 1.00000
H6 H 0.46904 0.56351 0.21448 1.00000
H7 H 0.19444 0.49905 0.88096 1.00000
H8 H 0.80556 0.50095 0.11904 1.00000
H9 H 0.79339 0.91517 0.68738 1.00000
H10 H 0.20661 0.08483 0.31262 1.00000
H11 H 0.68567 0.55715 0.69303 1.00000
H12 H 0.31433 0.44285 0.30697 1.00000
H13 H 0.69417 0.81182 0.43920 1.00000
H14 H 0.30583 0.18818 0.56080 1.00000
H15 H 0.67728 0.91937 0.80635 1.00000
H16 H 0.32272 0.08063 0.19365 1.00000
Cl1 Cl 0.12109 0.69764 0.57927 1.00000
Cl2 Cl 0.87891 0.30236 0.42073 1.00000
Cl3 Cl 0.26764 0.82931 0.94527 1.00000
Cl4 Cl 0.73236 0.17069 0.05473 1.00000
O1 O 0.51521 0.77224 0.92644 1.00000
O2 O 0.48479 0.22776 0.07356 1.00000
O3 O 0.13022 0.24532 0.40465 1.00000
O4 O 0.86978 0.75468 0.59535 1.00000
O5 O 0.25324 0.38767 0.86550 1.00000
O6 O 0.74676 0.61233 0.13450 1.00000
O7 O 0.13927 0.51181 0.61456 1.00000
O8 O 0.86073 0.48819 0.38544 1.00000
O9 O 0.28505 0.77736 0.64711 1.00000
O10 O 0.71495 0.22264 0.35289 1.00000
O11 O 0.69589 0.84225 0.35607 1.00000
O12 O 0.30411 0.15775 0.64393 1.00000
O13 O 0.24331 0.83741 0.06576 1.00000
O14 O 0.75669 0.16259 0.93424 1.00000
O15 O 0.73247 0.99377 0.73601 1.00000
O16 O 0.26753 0.00623 0.26399 1.00000
O17 O 0.09628 0.70979 0.91313 1.00000
O18 O 0.90372 0.29021 0.08687 1.00000
O19 O 0.18076 0.74542 0.45902 1.00000
O20 O 0.81924 0.25458 0.54098 1.00000
O21 O 0.31041 0.55031 0.25162 1.00000
O22 O 0.68959 0.44969 0.74838 1.00000
O23 O 0.22818 0.99971 0.87723 1.00000
O24 O 0.77182 0.00029 0.12277 1.00000
