Zn3H6C6(IO6)2

Alexandria ALEX

Alex-ID: agm005220649 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Zn3H6C6(IO6)2

Alex-ID

agm005220649

Elements

Sites

116

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,791.29

Å³

Cell a

11.6544

Cell b

10.1504

Cell c

18.8837

α angle

90.00

β angle

126.69

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn3H6C6(IO6)2

12.00 · 10.3%

24.00 · 20.7%

8.00 · 6.9%

48.00 · 41.4%

Energy & Stability

Energy above hull

0.1366

eV/atom

Formation energy

-1.2558

eV/atom

Corrected total energy

-710.5353

Raw total energy

-676.8254

Electronic Structure

Indirect band gap

1.2125

Direct band gap

1.2142

DOS at Fermi level

-0.0262

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6D6E12_1_spg14

Decomposition

ZnCO3 H2O ZnI2 CO2 C

Computed at

2024-10-18 18:19:33

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: agm005220649).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005220649
data_agm005220649
_cell_length_a     11.65435
_cell_length_b     10.15044
_cell_length_c     18.88367
_cell_angle_alpha  90.00000
_cell_angle_beta   126.69047
_cell_angle_gamma  90.00000
_cell_volume       1791.29143
_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
  Zn1 Zn 0.37465 0.92837 0.13106 1.00000
  Zn2 Zn 0.62535 0.42837 0.36894 1.00000
  Zn3 Zn 0.62535 0.07163 0.86894 1.00000
  Zn4 Zn 0.37465 0.57163 0.63106 1.00000
  Zn5 Zn 0.56428 0.12076 0.30590 1.00000
  Zn6 Zn 0.43572 0.62076 0.19410 1.00000
  Zn7 Zn 0.43572 0.87924 0.69410 1.00000
  Zn8 Zn 0.56428 0.37924 0.80590 1.00000
  Zn9 Zn 0.50000 0.00000 0.00000 1.00000
  Zn10 Zn 0.50000 0.50000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.00000 1.00000
  Zn12 Zn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.51694 0.76249 0.37160 1.00000
  H2 H 0.48306 0.26249 0.12840 1.00000
  H3 H 0.48306 0.23751 0.62840 1.00000
  H4 H 0.51694 0.73751 0.87160 1.00000
  H5 H 0.78721 0.05549 0.26529 1.00000
  H6 H 0.21279 0.55549 0.23471 1.00000
  H7 H 0.21279 0.94451 0.73471 1.00000
  H8 H 0.78721 0.44451 0.76529 1.00000
  H9 H 0.49433 0.61133 0.05242 1.00000
  H10 H 0.50567 0.11133 0.44758 1.00000
  H11 H 0.50567 0.38867 0.94758 1.00000
  H12 H 0.49433 0.88867 0.55242 1.00000
  H13 H 0.24562 0.21046 0.22647 1.00000
  H14 H 0.75438 0.71046 0.27353 1.00000
  H15 H 0.75438 0.78954 0.77353 1.00000
  H16 H 0.24562 0.28954 0.72647 1.00000
  H17 H 0.23361 0.15617 0.92279 1.00000
  H18 H 0.76639 0.65617 0.57721 1.00000
  H19 H 0.76639 0.84383 0.07721 1.00000
  H20 H 0.23361 0.34383 0.42279 1.00000
  H21 H 0.01625 0.70785 0.02045 1.00000
  H22 H 0.98375 0.20785 0.47955 1.00000
  H23 H 0.98375 0.29215 0.97955 1.00000
  H24 H 0.01625 0.79215 0.52045 1.00000
  C1 C 0.50523 0.84278 0.32812 1.00000
  C2 C 0.49477 0.34278 0.17188 1.00000
  C3 C 0.49477 0.15722 0.67188 1.00000
  C4 C 0.50523 0.65722 0.82812 1.00000
  C5 C 0.68123 0.02895 0.20422 1.00000
  C6 C 0.31877 0.52895 0.29578 1.00000
  C7 C 0.31877 0.97105 0.79578 1.00000
  C8 C 0.68123 0.47105 0.70422 1.00000
  C9 C 0.48139 0.71853 0.05659 1.00000
  C10 C 0.51861 0.21853 0.44341 1.00000
  C11 C 0.51861 0.28147 0.94341 1.00000
  C12 C 0.48139 0.78147 0.55659 1.00000
  C13 C 0.22678 0.13654 0.17730 1.00000
  C14 C 0.77322 0.63654 0.32270 1.00000
  C15 C 0.77322 0.86346 0.82270 1.00000
  C16 C 0.22678 0.36346 0.67730 1.00000
  C17 C 0.22566 0.09589 0.96836 1.00000
  C18 C 0.77434 0.59589 0.53164 1.00000
  C19 C 0.77434 0.90411 0.03164 1.00000
  C20 C 0.22566 0.40411 0.46836 1.00000
  C21 C 0.13239 0.72798 0.06331 1.00000
  C22 C 0.86761 0.22798 0.43669 1.00000
  C23 C 0.86761 0.27202 0.93669 1.00000
  C24 C 0.13239 0.77202 0.56331 1.00000
  I1 I 0.98376 0.25844 0.24014 1.00000
  I2 I 0.01624 0.75844 0.25986 1.00000
  I3 I 0.01624 0.74156 0.75986 1.00000
  I4 I 0.98376 0.24156 0.74014 1.00000
  I5 I 0.88049 0.51301 0.15529 1.00000
  I6 I 0.11951 0.01301 0.34471 1.00000
  I7 I 0.11951 0.48699 0.84471 1.00000
  I8 I 0.88049 0.98699 0.65529 1.00000
  O1 O 0.44825 0.81211 0.24752 1.00000
  O2 O 0.55175 0.31211 0.25248 1.00000
  O3 O 0.55175 0.18789 0.75248 1.00000
  O4 O 0.44825 0.68789 0.74752 1.00000
  O5 O 0.54834 0.95521 0.36236 1.00000
  O6 O 0.45166 0.45521 0.13764 1.00000
  O7 O 0.45166 0.04479 0.63764 1.00000
  O8 O 0.54834 0.54479 0.86236 1.00000
  O9 O 0.57847 0.02300 0.21151 1.00000
  O10 O 0.42153 0.52300 0.28849 1.00000
  O11 O 0.42153 0.97700 0.78849 1.00000
  O12 O 0.57847 0.47700 0.71151 1.00000
  O13 O 0.67203 0.00756 0.13567 1.00000
  O14 O 0.32797 0.50756 0.36433 1.00000
  O15 O 0.32797 0.99244 0.86433 1.00000
  O16 O 0.67203 0.49244 0.63567 1.00000
  O17 O 0.46025 0.75276 0.11369 1.00000
  O18 O 0.53975 0.25276 0.38631 1.00000
  O19 O 0.53975 0.24724 0.88631 1.00000
  O20 O 0.46025 0.74724 0.61369 1.00000
  O21 O 0.48911 0.79330 0.00670 1.00000
  O22 O 0.51089 0.29330 0.49330 1.00000
  O23 O 0.51089 0.20670 0.99330 1.00000
  O24 O 0.48911 0.70670 0.50670 1.00000
  O25 O 0.33987 0.08705 0.19088 1.00000
  O26 O 0.66013 0.58705 0.30912 1.00000
  O27 O 0.66013 0.91295 0.80912 1.00000
  O28 O 0.33987 0.41295 0.69088 1.00000
  O29 O 0.09934 0.11073 0.11526 1.00000
  O30 O 0.90066 0.61073 0.38474 1.00000
  O31 O 0.90066 0.88927 0.88474 1.00000
  O32 O 0.09934 0.38927 0.61526 1.00000
  O33 O 0.33613 0.02322 0.02201 1.00000
  O34 O 0.66387 0.52322 0.47799 1.00000
  O35 O 0.66387 0.97678 0.97799 1.00000
  O36 O 0.33613 0.47678 0.52201 1.00000
  O37 O 0.11436 0.10463 0.96365 1.00000
  O38 O 0.88564 0.60463 0.53635 1.00000
  O39 O 0.88564 0.89537 0.03635 1.00000
  O40 O 0.11436 0.39537 0.46365 1.00000
  O41 O 0.16804 0.84914 0.06633 1.00000
  O42 O 0.83196 0.34914 0.43367 1.00000
  O43 O 0.83196 0.15086 0.93367 1.00000
  O44 O 0.16804 0.65086 0.56633 1.00000
  O45 O 0.21510 0.63229 0.10377 1.00000
  O46 O 0.78490 0.13229 0.39623 1.00000
  O47 O 0.78490 0.36771 0.89623 1.00000
  O48 O 0.21510 0.86771 0.60377 1.00000

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