CaH18(IO3)3
Alexandria ALEXAlex-ID: agm006731998 · Space group: Pmmn (#59)
Basic Information
Formula
CaH18(IO3)3
Alex-ID
agm006731998
Elements
4
Sites
62
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
873.88
ų
Cell a
7.4937
Å
Cell b
9.7976
Å
Cell c
11.9025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaH18(IO3)3
Ca
2.00 · 3.2%
H
36.00 · 58.1%
I
6.00 · 9.7%
O
18.00 · 29.0%
Energy & Stability
Energy above hull
0.0674
eV/atom
Formation energy
-1.2940
eV/atom
Corrected total energy
-299.4126
eV
Raw total energy
-286.7714
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
19.6234
Total magnetisation
2.3174
μB
Additional Information
Prototype ID
AB3C9D18_1_spg59
Decomposition
CaI2 H2O I
Computed at
2024-11-10 02:14:10.791797
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: agm006731998).
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 agm006731998
data_agm006731998
_cell_length_a 7.49368
_cell_length_b 9.79762
_cell_length_c 11.90250
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 873.88421
_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 0.00000 0.33307 0.00000 1.00000
Ca2 Ca 0.50000 0.66693 0.50000 1.00000
H1 H 0.29684 0.50692 0.89332 1.00000
H2 H 0.79684 0.49308 0.60668 1.00000
H3 H 0.70316 0.50692 0.10668 1.00000
H4 H 0.20316 0.49308 0.39332 1.00000
H5 H 0.20316 0.49308 0.60668 1.00000
H6 H 0.70316 0.50692 0.89332 1.00000
H7 H 0.79684 0.49308 0.39332 1.00000
H8 H 0.29684 0.50692 0.10668 1.00000
H9 H 0.29959 0.37083 0.82428 1.00000
H10 H 0.79959 0.62917 0.67572 1.00000
H11 H 0.70041 0.37083 0.17572 1.00000
H12 H 0.20041 0.62917 0.32428 1.00000
H13 H 0.20041 0.62917 0.67572 1.00000
H14 H 0.70041 0.37083 0.82428 1.00000
H15 H 0.79959 0.62917 0.32428 1.00000
H16 H 0.29959 0.37083 0.17572 1.00000
H17 H 0.00000 0.66844 0.06546 1.00000
H18 H 0.50000 0.33156 0.43454 1.00000
H19 H 0.00000 0.66844 0.93454 1.00000
H20 H 0.50000 0.33156 0.56546 1.00000
H21 H 0.69958 0.13284 0.06588 1.00000
H22 H 0.19958 0.86716 0.43412 1.00000
H23 H 0.30042 0.13284 0.93412 1.00000
H24 H 0.80042 0.86716 0.56588 1.00000
H25 H 0.80042 0.86716 0.43412 1.00000
H26 H 0.30042 0.13284 0.06588 1.00000
H27 H 0.19958 0.86716 0.56588 1.00000
H28 H 0.69958 0.13284 0.93412 1.00000
H29 H 0.00000 0.10129 0.80323 1.00000
H30 H 0.50000 0.89871 0.69677 1.00000
H31 H 0.00000 0.10129 0.19677 1.00000
H32 H 0.50000 0.89871 0.30323 1.00000
H33 H 0.00000 0.23354 0.73067 1.00000
H34 H 0.50000 0.76646 0.76933 1.00000
H35 H 0.00000 0.23354 0.26933 1.00000
H36 H 0.50000 0.76646 0.23067 1.00000
I1 I 0.50000 0.16186 0.74044 1.00000
I2 I 0.00000 0.83814 0.75956 1.00000
I3 I 0.50000 0.16186 0.25956 1.00000
I4 I 0.00000 0.83814 0.24044 1.00000
I5 I 0.00000 0.29427 0.50000 1.00000
I6 I 0.50000 0.70573 0.00000 1.00000
O1 O 0.22233 0.43026 0.86917 1.00000
O2 O 0.72233 0.56974 0.63083 1.00000
O3 O 0.77767 0.43026 0.13083 1.00000
O4 O 0.27767 0.56974 0.36917 1.00000
O5 O 0.27767 0.56974 0.63083 1.00000
O6 O 0.77767 0.43026 0.86917 1.00000
O7 O 0.72233 0.56974 0.36917 1.00000
O8 O 0.22233 0.43026 0.13083 1.00000
O9 O 0.00000 0.60757 0.00000 1.00000
O10 O 0.50000 0.39243 0.50000 1.00000
O11 O 0.77647 0.14417 0.00000 1.00000
O12 O 0.27647 0.85583 0.50000 1.00000
O13 O 0.22353 0.14417 0.00000 1.00000
O14 O 0.72353 0.85583 0.50000 1.00000
O15 O 0.00000 0.20131 0.80852 1.00000
O16 O 0.50000 0.79869 0.69148 1.00000
O17 O 0.00000 0.20131 0.19148 1.00000
O18 O 0.50000 0.79869 0.30852 1.00000
