Ca(H8O5)2
Alexandria ALEXAlex-ID: agm005222497 · Space group: Pc (#7)
Basic Information
Formula
Ca(H8O5)2
Alex-ID
agm005222497
Elements
3
Sites
54
Space group
Pc (#7)
Crystal system
monoclinic
Volume
421.78
ų
Cell a
6.1330
Å
Cell b
6.1353
Å
Cell c
11.6438
Å
α angle
105.70
°
β angle
90.01
°
γ angle
90.00
°
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
0.0440
eV/atom
Formation energy
-1.4658
eV/atom
Corrected total energy
-285.9920
eV
Raw total energy
-271.9462
eV
Electronic Structure
Indirect band gap
3.9113
eV
Direct band gap
3.9442
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2546
μB
Additional Information
Prototype ID
AB10C16_39_spg7
Decomposition
Ca(H3O4)2 Ca(HO)2 H2O
Computed at
2024-10-19 16:15:46
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: agm005222497).
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 agm005222497
data_agm005222497
_cell_length_a 6.13302
_cell_length_b 6.13533
_cell_length_c 11.64379
_cell_angle_alpha 105.70176
_cell_angle_beta 90.01182
_cell_angle_gamma 90.00017
_cell_volume 421.78430
_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 0.99919 0.98927 0.50271 1.00000
Ca2 Ca 0.00221 0.98648 0.00287 1.00000
H1 H 0.43890 0.89911 0.37603 1.00000
H2 H 0.36841 0.66605 0.39448 1.00000
H3 H 0.70745 0.01350 0.29071 1.00000
H4 H 0.62234 0.21262 0.40266 1.00000
H5 H 0.03791 0.35740 0.37314 1.00000
H6 H 0.28386 0.31655 0.40028 1.00000
H7 H 0.87093 0.53677 0.28836 1.00000
H8 H 0.72564 0.54952 0.40284 1.00000
H9 H 0.29361 0.01240 0.79063 1.00000
H10 H 0.37898 0.21016 0.90291 1.00000
H11 H 0.56213 0.89659 0.87609 1.00000
H12 H 0.63306 0.66369 0.89450 1.00000
H13 H 0.13034 0.53563 0.78858 1.00000
H14 H 0.27566 0.54697 0.90300 1.00000
H15 H 0.96362 0.35491 0.87307 1.00000
H16 H 0.71773 0.31370 0.90007 1.00000
H17 H 0.74541 0.21748 0.71622 1.00000
H18 H 0.62389 0.32750 0.61895 1.00000
H19 H 0.37388 0.77988 0.61163 1.00000
H20 H 0.44364 0.03405 0.63235 1.00000
H21 H 0.83594 0.80231 0.71880 1.00000
H22 H 0.71440 0.66162 0.60510 1.00000
H23 H 0.26931 0.43501 0.60799 1.00000
H24 H 0.02108 0.51041 0.62257 1.00000
H25 H 0.55742 0.03114 0.13232 1.00000
H26 H 0.62776 0.77725 0.11192 1.00000
H27 H 0.25571 0.21561 0.21640 1.00000
H28 H 0.37760 0.32455 0.11892 1.00000
H29 H 0.73242 0.43192 0.10772 1.00000
H30 H 0.98074 0.50728 0.12240 1.00000
H31 H 0.16680 0.79872 0.21927 1.00000
H32 H 0.28711 0.65875 0.10518 1.00000
O1 O 0.50081 0.45844 0.44040 1.00000
O2 O 0.50065 0.45560 0.94046 1.00000
O3 O 0.49841 0.53025 0.57355 1.00000
O4 O 0.50333 0.52721 0.07354 1.00000
O5 O 0.30740 0.80176 0.37237 1.00000
O6 O 0.68720 0.05405 0.37934 1.00000
O7 O 0.14558 0.23207 0.36438 1.00000
O8 O 0.87401 0.59596 0.37686 1.00000
O9 O 0.31384 0.05169 0.87925 1.00000
O10 O 0.69382 0.79956 0.87253 1.00000
O11 O 0.12725 0.59362 0.87719 1.00000
O12 O 0.85591 0.22948 0.86397 1.00000
O13 O 0.68435 0.18398 0.63400 1.00000
O14 O 0.31214 0.93928 0.63627 1.00000
O15 O 0.86051 0.74389 0.63214 1.00000
O16 O 0.12096 0.38704 0.63193 1.00000
O17 O 0.68914 0.93677 0.13640 1.00000
O18 O 0.31691 0.18131 0.13416 1.00000
O19 O 0.88079 0.38389 0.13164 1.00000
O20 O 0.14128 0.74099 0.13258 1.00000
