Ca(H8O5)2
Alexandria ALEXAlex-ID: agm005234437 · Space group: P1 (#1)
Basic Information
Formula
Ca(H8O5)2
Alex-ID
agm005234437
Elements
3
Sites
54
Space group
P1 (#1)
Crystal system
triclinic
Volume
437.30
ų
Cell a
6.1806
Å
Cell b
6.7151
Å
Cell c
10.5746
Å
α angle
90.21
°
β angle
94.83
°
γ angle
89.45
°
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
0.0640
eV/atom
Formation energy
-1.4458
eV/atom
Corrected total energy
-284.9111
eV
Raw total energy
-270.8653
eV
Electronic Structure
Indirect band gap
3.4301
eV
Direct band gap
3.4376
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0706
μB
Additional Information
Prototype ID
AB10C16_36_spg1
Decomposition
Ca(H3O4)2 Ca(HO)2 H2O
Computed at
2024-10-04 16:13:13
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: agm005234437).
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 agm005234437
data_agm005234437
_cell_length_a 6.18062
_cell_length_b 6.71512
_cell_length_c 10.57460
_cell_angle_alpha 90.21048
_cell_angle_beta 94.82942
_cell_angle_gamma 89.45345
_cell_volume 437.30448
_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 0.02829 0.97782 0.27133 1.00000
Ca2 Ca 0.98396 0.98631 0.75066 1.00000
H1 H 0.64057 0.27134 0.36308 1.00000
H2 H 0.60529 0.03441 0.36652 1.00000
H3 H 0.37440 0.86583 0.46122 1.00000
H4 H 0.45378 0.71732 0.35894 1.00000
H5 H 0.00297 0.62031 0.39956 1.00000
H6 H 0.27826 0.37463 0.35065 1.00000
H7 H 0.09267 0.30452 0.44514 1.00000
H8 H 0.65952 0.76122 0.86866 1.00000
H9 H 0.45965 0.02881 0.86686 1.00000
H10 H 0.30519 0.12268 0.96274 1.00000
H11 H 0.74593 0.36787 0.85766 1.00000
H12 H 0.98021 0.44828 0.87588 1.00000
H13 H 0.26424 0.62365 0.85633 1.00000
H14 H 0.13859 0.71895 0.96766 1.00000
H15 H 0.30688 0.72200 0.64405 1.00000
H16 H 0.12502 0.80575 0.53236 1.00000
H17 H 0.52411 0.01835 0.62835 1.00000
H18 H 0.68789 0.12049 0.54160 1.00000
H19 H 0.21709 0.36855 0.63754 1.00000
H20 H 0.96605 0.41166 0.62504 1.00000
H21 H 0.66260 0.58851 0.64539 1.00000
H22 H 0.83278 0.68211 0.55087 1.00000
H23 H 0.46513 0.04145 0.13164 1.00000
H24 H 0.36850 0.25741 0.14790 1.00000
H25 H 0.65611 0.79664 0.15546 1.00000
H26 H 0.70664 0.90546 0.99709 1.00000
H27 H 0.02941 0.61865 0.13045 1.00000
H28 H 0.28087 0.65490 0.15169 1.00000
H29 H 0.96470 0.36754 0.21989 1.00000
H30 H 0.89461 0.35142 0.06152 1.00000
H31 H 0.40999 0.33777 0.82907 1.00000
H32 H 0.63245 0.46340 0.17199 1.00000
O1 O 0.71779 0.14048 0.38286 1.00000
O2 O 0.40942 0.86236 0.37134 1.00000
O3 O 0.96355 0.75476 0.42490 1.00000
O4 O 0.12732 0.30667 0.35381 1.00000
O5 O 0.69597 0.89870 0.89150 1.00000
O6 O 0.32434 0.11440 0.86902 1.00000
O7 O 0.89411 0.32794 0.89321 1.00000
O8 O 0.12420 0.68872 0.87470 1.00000
O9 O 0.24022 0.85185 0.60723 1.00000
O10 O 0.66381 0.08703 0.63157 1.00000
O11 O 0.07254 0.30122 0.61147 1.00000
O12 O 0.81653 0.63673 0.64035 1.00000
O13 O 0.32140 0.12009 0.12360 1.00000
O14 O 0.70399 0.92549 0.12655 1.00000
O15 O 0.14089 0.72541 0.12702 1.00000
O16 O 0.87541 0.42167 0.14373 1.00000
O17 O 0.49153 0.47879 0.33186 1.00000
O18 O 0.47330 0.47490 0.81715 1.00000
O19 O 0.42351 0.51063 0.67878 1.00000
O20 O 0.47579 0.48693 0.19103 1.00000
