Ca2H26I4O13
Alexandria ALEXAlex-ID: agm005257380 · Space group: C2/c (#15)
Basic Information
Formula
Ca2H26I4O13
Alex-ID
agm005257380
Elements
4
Sites
90
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,187.35
ų
Cell a
8.5909
Å
Cell b
9.3230
Å
Cell c
17.3198
Å
α angle
78.71
°
β angle
75.64
°
γ angle
62.57
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2H26I4O13
Ca
4.00 · 4.4%
H
52.00 · 57.8%
I
8.00 · 8.9%
O
26.00 · 28.9%
Energy & Stability
Energy above hull
0.0020
eV/atom
Formation energy
-1.4129
eV/atom
Corrected total energy
-444.9469
eV
Raw total energy
-426.6874
eV
Electronic Structure
Indirect band gap
3.9149
eV
Direct band gap
3.9149
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C13D26_0_spg15
Decomposition
CaI2 H2O
Computed at
2024-10-05 01:46:52
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: agm005257380).
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 agm005257380
data_agm005257380
_cell_length_a 8.59095
_cell_length_b 9.32300
_cell_length_c 17.31981
_cell_angle_alpha 78.70841
_cell_angle_beta 75.64025
_cell_angle_gamma 62.56515
_cell_volume 1187.35078
_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 0.58162 0.37093 0.84633 1.00000
Ca2 Ca 0.79888 0.12907 0.65367 1.00000
Ca3 Ca 0.41838 0.62907 0.15367 1.00000
Ca4 Ca 0.20112 0.87093 0.34633 1.00000
H1 H 0.43957 0.20818 0.99437 1.00000
H2 H 0.64213 0.29182 0.50563 1.00000
H3 H 0.56043 0.79182 0.00563 1.00000
H4 H 0.35787 0.70818 0.49437 1.00000
H5 H 0.98373 0.16267 0.77216 1.00000
H6 H 0.91855 0.33733 0.72784 1.00000
H7 H 0.01627 0.83733 0.22784 1.00000
H8 H 0.08145 0.66267 0.27216 1.00000
H9 H 0.91972 0.26380 0.91991 1.00000
H10 H 0.10343 0.23620 0.58009 1.00000
H11 H 0.08028 0.73620 0.08009 1.00000
H12 H 0.89657 0.76380 0.41991 1.00000
H13 H 0.82654 0.45447 0.91480 1.00000
H14 H 0.19581 0.04553 0.58520 1.00000
H15 H 0.17346 0.54553 0.08520 1.00000
H16 H 0.80419 0.95447 0.41480 1.00000
H17 H 0.61282 0.66788 0.72975 1.00000
H18 H 0.01045 0.83212 0.77025 1.00000
H19 H 0.38718 0.33212 0.27025 1.00000
H20 H 0.98955 0.16788 0.22975 1.00000
H21 H 0.36320 0.71275 0.89159 1.00000
H22 H 0.96754 0.78725 0.60841 1.00000
H23 H 0.63680 0.28725 0.10841 1.00000
H24 H 0.03246 0.21275 0.39159 1.00000
H25 H 0.63909 0.11886 0.00333 1.00000
H26 H 0.76128 0.38114 0.49667 1.00000
H27 H 0.36091 0.88114 0.99667 1.00000
H28 H 0.23872 0.61886 0.50333 1.00000
H29 H 0.31467 0.61720 0.97142 1.00000
H30 H 0.90329 0.88280 0.52858 1.00000
H31 H 0.68533 0.38280 0.02858 1.00000
H32 H 0.09671 0.11720 0.47142 1.00000
H33 H 0.18003 0.47824 0.87219 1.00000
H34 H 0.53046 0.02176 0.62781 1.00000
H35 H 0.81997 0.52176 0.12781 1.00000
H36 H 0.46954 0.97824 0.37219 1.00000
H37 H 0.26025 0.29120 0.86256 1.00000
H38 H 0.41401 0.20880 0.63744 1.00000
H39 H 0.73975 0.70880 0.13744 1.00000
H40 H 0.58599 0.79120 0.36256 1.00000
H41 H 0.71022 0.64579 0.80070 1.00000
H42 H 0.15671 0.85421 0.69930 1.00000
H43 H 0.28978 0.35421 0.19930 1.00000
H44 H 0.84329 0.14579 0.30070 1.00000
H45 H 0.53123 0.50236 0.66744 1.00000
H46 H 0.70103 0.99764 0.83256 1.00000
H47 H 0.46877 0.49764 0.33256 1.00000
H48 H 0.29897 0.00236 0.16744 1.00000
H49 H 0.41160 0.41389 0.70440 1.00000
H50 H 0.52989 0.08611 0.79560 1.00000
H51 H 0.58840 0.58611 0.29560 1.00000
H52 H 0.47011 0.91389 0.20440 1.00000
I1 I 0.86228 0.71173 0.89757 1.00000
I2 I 0.47158 0.78827 0.60243 1.00000
I3 I 0.13772 0.28827 0.10243 1.00000
I4 I 0.52842 0.21173 0.39757 1.00000
I5 I 0.22606 0.03679 0.86628 1.00000
I6 I 0.12914 0.46321 0.63372 1.00000
I7 I 0.77394 0.96321 0.13372 1.00000
I8 I 0.87086 0.53679 0.36628 1.00000
O1 O 0.65574 0.59588 0.77725 1.00000
O2 O 0.02887 0.90412 0.72275 1.00000
O3 O 0.34426 0.40412 0.22275 1.00000
O4 O 0.97113 0.09588 0.27725 1.00000
O5 O 0.52925 0.40762 0.70461 1.00000
O6 O 0.64148 0.09238 0.79539 1.00000
O7 O 0.47075 0.59238 0.29539 1.00000
O8 O 0.35852 0.90762 0.20461 1.00000
O9 O 0.88040 0.25000 0.75000 1.00000
O10 O 0.11960 0.75000 0.25000 1.00000
O11 O 0.80084 0.35821 0.92560 1.00000
O12 O 0.08465 0.14179 0.57440 1.00000
O13 O 0.19916 0.64179 0.07440 1.00000
O14 O 0.91535 0.85821 0.42560 1.00000
O15 O 0.38427 0.60277 0.91629 1.00000
O16 O 0.90333 0.89723 0.58371 1.00000
O17 O 0.61573 0.39723 0.08371 1.00000
O18 O 0.09667 0.10277 0.41629 1.00000
O19 O 0.56052 0.18657 0.96464 1.00000
O20 O 0.71173 0.31343 0.53536 1.00000
O21 O 0.43948 0.81343 0.03536 1.00000
O22 O 0.28827 0.68657 0.46464 1.00000
O23 O 0.29218 0.38233 0.85704 1.00000
O24 O 0.53155 0.11767 0.64296 1.00000
O25 O 0.70782 0.61767 0.14296 1.00000
O26 O 0.46845 0.88233 0.35704 1.00000
