Ca(H8O5)2
Alexandria ALEXAlex-ID: agm005274870 · Space group: C2/c (#15)
Basic Information
Formula
Ca(H8O5)2
Alex-ID
agm005274870
Elements
3
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
419.37
ų
Cell a
6.1941
Å
Cell b
6.1942
Å
Cell c
10.9308
Å
α angle
89.66
°
β angle
89.66
°
γ angle
90.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca(H8O5)2
Ca
2.00 · 3.7%
H
32.00 · 59.3%
O
20.00 · 37.0%
Energy & Stability
Energy above hull
0.0241
eV/atom
Formation energy
-1.4857
eV/atom
Corrected total energy
-287.0656
eV
Raw total energy
-273.0198
eV
Electronic Structure
Indirect band gap
3.8120
eV
Direct band gap
3.8225
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.2633
μB
Additional Information
Prototype ID
AB10C16_12_spg7
Decomposition
Ca(H3O4)2 Ca(HO)2 H2O
Computed at
2024-10-04 17:00:35
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: agm005274870).
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 agm005274870
data_agm005274870
_cell_length_a 6.19406
_cell_length_b 6.19423
_cell_length_c 10.93084
_cell_angle_alpha 89.65924
_cell_angle_beta 89.66011
_cell_angle_gamma 90.10943
_cell_volume 419.37234
_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 0.99771 0.00630 0.75761 1.00000
Ca2 Ca 0.00336 0.00013 0.25755 1.00000
H1 H 0.26889 0.62728 0.65511 1.00000
H2 H 0.02433 0.55935 0.63931 1.00000
H3 H 0.71951 0.38930 0.65375 1.00000
H4 H 0.86710 0.30658 0.54216 1.00000
H5 H 0.61608 0.73160 0.65573 1.00000
H6 H 0.69941 0.87195 0.47500 1.00000
H7 H 0.30188 0.13442 0.54028 1.00000
H8 H 0.55456 0.97802 0.63999 1.00000
H9 H 0.72839 0.61842 0.15585 1.00000
H10 H 0.86900 0.70188 0.97487 1.00000
H11 H 0.13192 0.30444 0.04017 1.00000
H12 H 0.97475 0.55689 0.13989 1.00000
H13 H 0.38617 0.72184 0.15399 1.00000
H14 H 0.30376 0.86927 0.04222 1.00000
H15 H 0.55641 0.02678 0.13935 1.00000
H16 H 0.62416 0.27134 0.15537 1.00000
H17 H 0.97685 0.44708 0.37573 1.00000
H18 H 0.73229 0.37916 0.35996 1.00000
H19 H 0.28162 0.61735 0.36136 1.00000
H20 H 0.13396 0.70004 0.47293 1.00000
H21 H 0.44672 0.02850 0.37526 1.00000
H22 H 0.38515 0.27493 0.35955 1.00000
H23 H 0.62379 0.72610 0.36232 1.00000
H24 H 0.02609 0.44963 0.87518 1.00000
H25 H 0.27253 0.38809 0.85922 1.00000
H26 H 0.72360 0.62650 0.86200 1.00000
H27 H 0.61474 0.28463 0.86117 1.00000
H28 H 0.69712 0.13713 0.97294 1.00000
H29 H 0.37669 0.73508 0.85978 1.00000
H30 H 0.44449 0.97961 0.87583 1.00000
H31 H 0.37733 0.28026 0.65289 1.00000
H32 H 0.27725 0.37978 0.15312 1.00000
O1 O 0.12180 0.68825 0.63274 1.00000
O2 O 0.86672 0.32546 0.63305 1.00000
O3 O 0.68136 0.87863 0.63413 1.00000
O4 O 0.31716 0.13273 0.63146 1.00000
O5 O 0.87533 0.68366 0.13406 1.00000
O6 O 0.12987 0.31957 0.13136 1.00000
O7 O 0.32236 0.86897 0.13313 1.00000
O8 O 0.68520 0.12438 0.13282 1.00000
O9 O 0.87939 0.31817 0.38228 1.00000
O10 O 0.13444 0.68124 0.38202 1.00000
O11 O 0.31993 0.12791 0.38114 1.00000
O12 O 0.68406 0.87358 0.38382 1.00000
O13 O 0.12558 0.32288 0.88100 1.00000
O14 O 0.87106 0.68667 0.88370 1.00000
O15 O 0.67854 0.13749 0.88203 1.00000
O16 O 0.31567 0.88206 0.88236 1.00000
O17 O 0.49622 0.50876 0.68902 1.00000
O18 O 0.50558 0.49859 0.18946 1.00000
O19 O 0.50495 0.49783 0.32609 1.00000
O20 O 0.49541 0.50796 0.82567 1.00000
