Ca(H8O5)2
Alexandria ALEXAlex-ID: agm005264785 · Space group: P1 (#1)
Basic Information
Formula
Ca(H8O5)2
Alex-ID
agm005264785
Elements
3
Sites
54
Space group
P1 (#1)
Crystal system
triclinic
Volume
432.52
ų
Cell a
6.1150
Å
Cell b
6.2298
Å
Cell c
11.8168
Å
α angle
74.20
°
β angle
86.93
°
γ angle
88.92
°
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
0.0448
eV/atom
Formation energy
-1.4650
eV/atom
Corrected total energy
-285.9495
eV
Raw total energy
-271.9037
eV
Electronic Structure
Indirect band gap
3.8083
eV
Direct band gap
3.8083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2459
μB
Additional Information
Prototype ID
AB10C16_38_spg1
Decomposition
Ca(H3O4)2 Ca(HO)2 H2O
Computed at
2024-10-19 16:52:50
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: agm005264785).
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 agm005264785
data_agm005264785
_cell_length_a 6.11497
_cell_length_b 6.22978
_cell_length_c 11.81678
_cell_angle_alpha 74.19852
_cell_angle_beta 86.93233
_cell_angle_gamma 88.91542
_cell_volume 432.52264
_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 0.02949 0.01699 0.52975 1.00000
Ca2 Ca 0.97194 0.02328 0.99767 1.00000
H1 H 0.72642 0.60743 0.37784 1.00000
H2 H 0.96508 0.74721 0.35019 1.00000
H3 H 0.06284 0.43723 0.36432 1.00000
H4 H 0.31008 0.41075 0.40722 1.00000
H5 H 0.24159 0.96191 0.30223 1.00000
H6 H 0.33017 0.74825 0.40113 1.00000
H7 H 0.78581 0.16423 0.29209 1.00000
H8 H 0.65182 0.24090 0.39159 1.00000
H9 H 0.03304 0.65279 0.86412 1.00000
H10 H 0.27512 0.68548 0.89589 1.00000
H11 H 0.71008 0.45905 0.90163 1.00000
H12 H 0.85588 0.46903 0.78418 1.00000
H13 H 0.69747 0.99537 0.78809 1.00000
H14 H 0.61074 0.79450 0.89941 1.00000
H15 H 0.43162 0.10497 0.88107 1.00000
H16 H 0.35822 0.33526 0.90201 1.00000
H17 H 0.18693 0.23119 0.73289 1.00000
H18 H 0.29937 0.35587 0.61119 1.00000
H19 H 0.74557 0.58561 0.59336 1.00000
H20 H 0.99227 0.50731 0.62082 1.00000
H21 H 0.63198 0.24490 0.60897 1.00000
H22 H 0.56642 0.98959 0.62972 1.00000
H23 H 0.27753 0.78847 0.71712 1.00000
H24 H 0.40214 0.69097 0.61271 1.00000
H25 H 0.68500 0.33565 0.10859 1.00000
H26 H 0.93295 0.38481 0.11906 1.00000
H27 H 0.04381 0.62645 0.19079 1.00000
H28 H 0.24087 0.57941 0.10058 1.00000
H29 H 0.33726 0.22575 0.12169 1.00000
H30 H 0.41111 0.97804 0.13574 1.00000
H31 H 0.71520 0.77279 0.20109 1.00000
H32 H 0.58477 0.69122 0.10551 1.00000
O1 O 0.51143 0.54108 0.43640 1.00000
O2 O 0.48388 0.54490 0.94232 1.00000
O3 O 0.51968 0.48789 0.56641 1.00000
O4 O 0.46866 0.48240 0.07442 1.00000
O5 O 0.86800 0.64984 0.32095 1.00000
O6 O 0.18131 0.32621 0.38996 1.00000
O7 O 0.20601 0.86128 0.38232 1.00000
O8 O 0.75310 0.12487 0.37865 1.00000
O9 O 0.14458 0.77164 0.85356 1.00000
O10 O 0.85914 0.41248 0.87070 1.00000
O11 O 0.67465 0.95041 0.87579 1.00000
O12 O 0.29964 0.20268 0.87940 1.00000
O13 O 0.15778 0.27389 0.64774 1.00000
O14 O 0.88888 0.63460 0.61891 1.00000
O15 O 0.69313 0.08620 0.63498 1.00000
O16 O 0.34286 0.82888 0.63430 1.00000
O17 O 0.83188 0.25669 0.12977 1.00000
O18 O 0.08360 0.64018 0.10727 1.00000
O19 O 0.27782 0.06964 0.14446 1.00000
O20 O 0.64593 0.82879 0.12378 1.00000
