H42C48Xe(ClO2)3
Alexandria ALEXAlex-ID: agm005282882 · Space group: P-1 (#2)
Basic Information
Formula
H42C48Xe(ClO2)3
Alex-ID
agm005282882
Elements
5
Sites
200
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,349.99
ų
Cell a
12.3661
Å
Cell b
13.0852
Å
Cell c
16.3708
Å
α angle
101.01
°
β angle
105.97
°
γ angle
105.62
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H42C48Xe(ClO2)3
H
84.00 · 42.0%
C
96.00 · 48.0%
Xe
2.00 · 1.0%
Cl
6.00 · 3.0%
O
12.00 · 6.0%
Energy & Stability
Energy above hull
0.1929
eV/atom
Formation energy
-0.2439
eV/atom
Corrected total energy
-1,273.5073
eV
Raw total energy
-1,265.0799
eV
Electronic Structure
Indirect band gap
3.5885
eV
Direct band gap
3.5933
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C6D42E48_0_spg2
Decomposition
H4C H7ClO3 H3ClO Xe C
Computed at
2024-10-06 03:30:03
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: agm005282882).
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 agm005282882
data_agm005282882
_cell_length_a 12.36606
_cell_length_b 13.08518
_cell_length_c 16.37082
_cell_angle_alpha 101.00942
_cell_angle_beta 105.97232
_cell_angle_gamma 105.62203
_cell_volume 2349.99094
_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
H1 H 0.40345 0.47101 0.87807 1.00000
H2 H 0.59655 0.52899 0.12193 1.00000
H3 H 0.37617 0.41342 0.96487 1.00000
H4 H 0.62383 0.58658 0.03513 1.00000
H5 H 0.53326 0.48506 0.70996 1.00000
H6 H 0.46674 0.51494 0.29004 1.00000
H7 H 0.33553 0.85205 0.57996 1.00000
H8 H 0.66447 0.14795 0.42004 1.00000
H9 H 0.65231 0.95714 0.98448 1.00000
H10 H 0.34769 0.04286 0.01552 1.00000
H11 H 0.18952 0.36182 0.77921 1.00000
H12 H 0.81048 0.63818 0.22079 1.00000
H13 H 0.16320 0.30603 0.86639 1.00000
H14 H 0.83680 0.69397 0.13361 1.00000
H15 H 0.87272 0.45632 0.50445 1.00000
H16 H 0.12728 0.54368 0.49555 1.00000
H17 H 0.93819 0.37760 0.44389 1.00000
H18 H 0.06181 0.62240 0.55611 1.00000
H19 H 0.82202 0.69184 0.95025 1.00000
H20 H 0.17798 0.30816 0.04975 1.00000
H21 H 0.41494 0.57641 0.45187 1.00000
H22 H 0.58506 0.42359 0.54813 1.00000
H23 H 0.57495 0.15385 0.80832 1.00000
H24 H 0.42505 0.84615 0.19168 1.00000
H25 H 0.68924 0.78654 0.98922 1.00000
H26 H 0.31076 0.21346 0.01078 1.00000
H27 H 0.39718 0.49363 0.57216 1.00000
H28 H 0.60282 0.50637 0.42784 1.00000
H29 H 0.39099 0.99939 0.71407 1.00000
H30 H 0.60901 0.00061 0.28593 1.00000
H31 H 0.36995 0.72141 0.87084 1.00000
H32 H 0.63005 0.27859 0.12916 1.00000
H33 H 0.49209 0.79165 0.96971 1.00000
H34 H 0.50791 0.20835 0.03029 1.00000
H35 H 0.30407 0.59214 0.75704 1.00000
H36 H 0.69593 0.40786 0.24296 1.00000
H37 H 0.33373 0.48370 0.69578 1.00000
H38 H 0.66627 0.51630 0.30422 1.00000
H39 H 0.26740 0.73461 0.75525 1.00000
H40 H 0.73260 0.26539 0.24475 1.00000
H41 H 0.24348 0.82592 0.69229 1.00000
H42 H 0.75652 0.17408 0.30771 1.00000
H43 H 0.07031 0.86029 0.87724 1.00000
H44 H 0.92969 0.13971 0.12276 1.00000
H45 H 0.75135 0.71768 0.46363 1.00000
H46 H 0.24865 0.28232 0.53637 1.00000
H47 H 0.84101 0.19489 0.71129 1.00000
H48 H 0.15899 0.80511 0.28871 1.00000
H49 H 0.84417 0.55233 0.67898 1.00000
H50 H 0.15583 0.44767 0.32102 1.00000
H51 H 0.56184 0.94970 0.46004 1.00000
H52 H 0.43816 0.05030 0.53996 1.00000
H53 H 0.94976 0.15175 0.97196 1.00000
H54 H 0.05024 0.84825 0.02804 1.00000
H55 H 0.86170 0.64321 0.56314 1.00000
H56 H 0.13830 0.35679 0.43686 1.00000
H57 H 0.74804 0.09824 0.55622 1.00000
H58 H 0.25196 0.90176 0.44378 1.00000
H59 H 0.07811 0.05403 0.92885 1.00000
H60 H 0.92189 0.94597 0.07115 1.00000
H61 H 0.96886 0.79162 0.51872 1.00000
H62 H 0.03114 0.20838 0.48128 1.00000
H63 H 0.05068 0.92545 0.59087 1.00000
H64 H 0.94932 0.07455 0.40913 1.00000
H65 H 0.04885 0.08091 0.63372 1.00000
H66 H 0.95115 0.91909 0.36628 1.00000
H67 H 0.96195 0.16698 0.62061 1.00000
H68 H 0.03805 0.83302 0.37939 1.00000
H69 H 0.14006 0.01420 0.72118 1.00000
H70 H 0.85994 0.98580 0.27882 1.00000
H71 H 0.18081 0.00771 0.83099 1.00000
H72 H 0.81919 0.99229 0.16901 1.00000
H73 H 0.88646 0.54267 0.91048 1.00000
H74 H 0.11354 0.45733 0.08952 1.00000
H75 H 0.90368 0.49245 0.80539 1.00000
H76 H 0.09632 0.50755 0.19461 1.00000
H77 H 0.42944 0.80149 0.34095 1.00000
H78 H 0.57056 0.19851 0.65905 1.00000
H79 H 0.36984 0.65791 0.33787 1.00000
H80 H 0.63016 0.34209 0.66213 1.00000
H81 H 0.86566 0.28712 0.99448 1.00000
H82 H 0.13434 0.71288 0.00552 1.00000
H83 H 0.71912 0.28659 0.93254 1.00000
H84 H 0.28088 0.71341 0.06746 1.00000
C1 C 0.49179 0.60934 0.79116 1.00000
C2 C 0.50821 0.39066 0.20884 1.00000
C3 C 0.34108 0.72750 0.64931 1.00000
C4 C 0.65892 0.27250 0.35069 1.00000
C5 C 0.49157 0.87453 0.86927 1.00000
C6 C 0.50843 0.12547 0.13073 1.00000
C7 C 0.34994 0.40021 0.89301 1.00000
C8 C 0.65006 0.59979 0.10699 1.00000
C9 C 0.56700 0.55304 0.77081 1.00000
C10 C 0.43300 0.44696 0.22919 1.00000
C11 C 0.34977 0.77329 0.57974 1.00000
C12 C 0.65023 0.22671 0.42026 1.00000
C13 C 0.59437 0.96396 0.92360 1.00000
C14 C 0.40563 0.03604 0.07640 1.00000
C15 C 0.21686 0.37648 0.85124 1.00000
C16 C 0.78314 0.62352 0.14876 1.00000
C17 C 0.68579 0.58280 0.82562 1.00000
C18 C 0.31421 0.41720 0.17438 1.00000
C19 C 0.37925 0.72242 0.50999 1.00000
C20 C 0.62075 0.27758 0.49001 1.00000
C21 C 0.62780 0.06284 0.90142 1.00000
C22 C 0.37220 0.93716 0.09858 1.00000
C23 C 0.95697 0.44714 0.50106 1.00000
C24 C 0.04303 0.55286 0.49894 1.00000
C25 C 0.73005 0.66660 0.90566 1.00000
C26 C 0.26995 0.33340 0.09434 1.00000
C27 C 0.39370 0.61944 0.50587 1.00000
C28 C 0.60630 0.38056 0.49413 1.00000
C29 C 0.55271 0.07692 0.82632 1.00000
C30 C 0.44729 0.92308 0.17368 1.00000
C31 C 0.65423 0.72099 0.92667 1.00000
C32 C 0.34577 0.27901 0.07333 1.00000
C33 C 0.38417 0.57340 0.57497 1.00000
C34 C 0.61583 0.42660 0.42503 1.00000
C35 C 0.44903 0.98849 0.77303 1.00000
C36 C 0.55097 0.01151 0.22697 1.00000
C37 C 0.53653 0.69665 0.87058 1.00000
C38 C 0.46347 0.30335 0.12942 1.00000
C39 C 0.36168 0.62624 0.64831 1.00000
C40 C 0.63832 0.37376 0.35169 1.00000
C41 C 0.41807 0.88578 0.79076 1.00000
C42 C 0.58193 0.11422 0.20924 1.00000
C43 C 0.46624 0.76837 0.89701 1.00000
C44 C 0.53376 0.23163 0.10299 1.00000
C45 C 0.36584 0.57423 0.72408 1.00000
C46 C 0.63416 0.42577 0.27592 1.00000
C47 C 0.31064 0.79117 0.72302 1.00000
C48 C 0.68936 0.20883 0.27698 1.00000
C49 C 0.03215 0.86714 0.74163 1.00000
C50 C 0.96785 0.13286 0.25837 1.00000
C51 C 0.85855 0.88610 0.54258 1.00000
C52 C 0.14145 0.11390 0.45742 1.00000
C53 C 0.96471 0.10487 0.73243 1.00000
C54 C 0.03529 0.89513 0.26757 1.00000
C55 C 0.02376 0.81395 0.80741 1.00000
C56 C 0.97624 0.18605 0.19259 1.00000
C57 C 0.75231 0.80220 0.48544 1.00000
C58 C 0.24769 0.19780 0.51456 1.00000
C59 C 0.89334 0.16232 0.75824 1.00000
C60 C 0.10666 0.83768 0.24176 1.00000
C61 C 0.95515 0.70236 0.78650 1.00000
C62 C 0.04485 0.29764 0.21350 1.00000
C63 C 0.64474 0.82239 0.45720 1.00000
C64 C 0.35526 0.17761 0.54280 1.00000
C65 C 0.88388 0.17703 0.84241 1.00000
C66 C 0.11612 0.82297 0.15759 1.00000
C67 C 0.89788 0.63953 0.69775 1.00000
C68 C 0.10212 0.36047 0.30225 1.00000
C69 C 0.64369 0.93051 0.48124 1.00000
C70 C 0.35631 0.06949 0.51876 1.00000
C71 C 0.95312 0.13998 0.90521 1.00000
C72 C 0.04688 0.86002 0.09479 1.00000
C73 C 0.90818 0.69212 0.63243 1.00000
C74 C 0.09182 0.30788 0.36757 1.00000
C75 C 0.75017 0.01447 0.53668 1.00000
C76 C 0.24983 0.98553 0.46332 1.00000
C77 C 0.02536 0.08393 0.87977 1.00000
C78 C 0.97464 0.91607 0.12023 1.00000
C79 C 0.97215 0.80510 0.65162 1.00000
C80 C 0.02785 0.19490 0.34838 1.00000
C81 C 0.85749 0.99482 0.57035 1.00000
C82 C 0.14251 0.00518 0.42965 1.00000
C83 C 0.03069 0.06222 0.79395 1.00000
C84 C 0.96931 0.93778 0.20605 1.00000
C85 C 0.96926 0.85424 0.57433 1.00000
C86 C 0.03074 0.14576 0.42567 1.00000
C87 C 0.96474 0.09019 0.63779 1.00000
C88 C 0.03526 0.90981 0.36221 1.00000
C89 C 0.10318 0.99076 0.77137 1.00000
C90 C 0.89682 0.00924 0.22863 1.00000
C91 C 0.87466 0.55190 0.84344 1.00000
C92 C 0.12534 0.44810 0.15656 1.00000
C93 C 0.43069 0.74118 0.37944 1.00000
C94 C 0.56931 0.25882 0.62056 1.00000
C95 C 0.78228 0.24082 0.93798 1.00000
C96 C 0.21772 0.75918 0.06202 1.00000
Xe1 Xe 0.69569 0.84578 0.72048 1.00000
Xe2 Xe 0.30431 0.15422 0.27952 1.00000
Cl1 Cl 0.38525 0.28186 0.84824 1.00000
Cl2 Cl 0.61475 0.71814 0.15176 1.00000
Cl3 Cl 0.18112 0.49542 0.89494 1.00000
Cl4 Cl 0.81888 0.50458 0.10506 1.00000
Cl5 Cl 0.02426 0.41126 0.59900 1.00000
Cl6 Cl 0.97574 0.58874 0.40100 1.00000
O1 O 0.75204 0.52538 0.79379 1.00000
O2 O 0.24796 0.47462 0.20621 1.00000
O3 O 0.39267 0.78163 0.44952 1.00000
O4 O 0.60733 0.21837 0.55048 1.00000
O5 O 0.73668 0.14015 0.95758 1.00000
O6 O 0.26332 0.85985 0.04242 1.00000
O7 O 0.94797 0.66280 0.85833 1.00000
O8 O 0.05203 0.33720 0.14167 1.00000
O9 O 0.54504 0.72976 0.40736 1.00000
O10 O 0.45496 0.27024 0.59264 1.00000
O11 O 0.80287 0.22789 0.85606 1.00000
O12 O 0.19713 0.77211 0.14394 1.00000
