Zn3Si12H78(C13O2)2

Alexandria ALEX

Alex-ID: agm005227955 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Zn3Si12H78(C13O2)2

Alex-ID

agm005227955

Elements

Sites

123

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,488.71

Å³

Cell a

10.2230

Cell b

11.8767

Cell c

13.9639

α angle

102.64

β angle

98.08

γ angle

111.84

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn3Si12H78(C13O2)2

3.00 · 2.4%

12.00 · 9.8%

78.00 · 63.4%

26.00 · 21.1%

4.00 · 3.3%

Energy & Stability

Energy above hull

0.0907

eV/atom

Formation energy

-0.3884

eV/atom

Corrected total energy

-629.0421

Raw total energy

-626.2329

Electronic Structure

Indirect band gap

2.7760

Direct band gap

2.7794

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C12D26E78_0_spg2

Decomposition

SiC H4C SiO2 Zn Si

Computed at

2024-10-05 15:24:40

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: agm005227955).

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 agm005227955
data_agm005227955
_cell_length_a     10.22295
_cell_length_b     11.87673
_cell_length_c     13.96387
_cell_angle_alpha  102.64326
_cell_angle_beta   98.08089
_cell_angle_gamma  111.84235
_cell_volume       1488.70862
_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 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.90590 0.71086 0.53215 1.00000
  Zn3 Zn 0.09410 0.28914 0.46785 1.00000
  Si1 Si 0.43583 0.51912 0.75501 1.00000
  Si2 Si 0.56417 0.48088 0.24499 1.00000
  Si3 Si 0.04472 0.38848 0.78765 1.00000
  Si4 Si 0.95528 0.61152 0.21235 1.00000
  Si5 Si 0.37469 0.84308 0.64418 1.00000
  Si6 Si 0.62531 0.15692 0.35582 1.00000
  Si7 Si 0.16001 0.83604 0.85730 1.00000
  Si8 Si 0.83999 0.16396 0.14270 1.00000
  Si9 Si 0.18597 0.71406 0.70652 1.00000
  Si10 Si 0.81403 0.28594 0.29348 1.00000
  Si11 Si 0.20148 0.51536 0.70360 1.00000
  Si12 Si 0.79852 0.48464 0.29640 1.00000
  H1 H 0.39459 0.65766 0.52704 1.00000
  H2 H 0.60541 0.34234 0.47296 1.00000
  H3 H 0.27556 0.70991 0.46331 1.00000
  H4 H 0.72444 0.29009 0.53669 1.00000
  H5 H 0.46599 0.79767 0.48912 1.00000
  H6 H 0.53401 0.20233 0.51088 1.00000
  H7 H 0.90923 0.81594 0.78963 1.00000
  H8 H 0.09077 0.18406 0.21037 1.00000
  H9 H 0.89989 0.69503 0.84725 1.00000
  H10 H 0.10011 0.30497 0.15275 1.00000
  H11 H 0.95222 0.85296 0.92386 1.00000
  H12 H 0.04778 0.14704 0.07614 1.00000
  H13 H 0.79684 0.34175 0.81611 1.00000
  H14 H 0.20316 0.65825 0.18389 1.00000
  H15 H 0.89630 0.50781 0.84051 1.00000
  H16 H 0.10370 0.49219 0.15949 1.00000
  H17 H 0.81713 0.40813 0.71383 1.00000
  H18 H 0.18287 0.59187 0.28617 1.00000
  H19 H 0.65553 0.55467 0.68731 1.00000
  H20 H 0.34447 0.44533 0.31269 1.00000
  H21 H 0.49790 0.49588 0.58671 1.00000
  H22 H 0.50210 0.50412 0.41329 1.00000
  H23 H 0.57838 0.65873 0.65873 1.00000
  H24 H 0.42162 0.34127 0.34127 1.00000
  H25 H 0.92543 0.19157 0.63786 1.00000
  H26 H 0.07457 0.80843 0.36214 1.00000
  H27 H 0.08164 0.19229 0.71241 1.00000
  H28 H 0.91836 0.80771 0.28759 1.00000
  H29 H 0.91778 0.15409 0.75372 1.00000
  H30 H 0.08222 0.84591 0.24628 1.00000
  H31 H 0.36088 0.32506 0.81718 1.00000
  H32 H 0.63912 0.67494 0.18282 1.00000
  H33 H 0.36351 0.28460 0.68736 1.00000
  H34 H 0.63649 0.71540 0.31264 1.00000
  H35 H 0.52917 0.35968 0.78247 1.00000
  H36 H 0.47083 0.64032 0.21753 1.00000
  H37 H 0.64248 0.97330 0.70065 1.00000
  H38 H 0.35752 0.02670 0.29935 1.00000
  H39 H 0.56186 0.98420 0.80511 1.00000
  H40 H 0.43814 0.01580 0.19489 1.00000
  H41 H 0.59450 0.84828 0.75731 1.00000
  H42 H 0.40550 0.15172 0.24269 1.00000
  H43 H 0.54752 0.73401 0.88534 1.00000
  H44 H 0.45248 0.26599 0.11466 1.00000
  H45 H 0.46786 0.61254 0.94128 1.00000
  H46 H 0.53214 0.38746 0.05872 1.00000
  H47 H 0.63793 0.63804 0.91124 1.00000
  H48 H 0.36207 0.36196 0.08876 1.00000
  H49 H 0.24042 0.06604 0.94453 1.00000
  H50 H 0.75958 0.93396 0.05547 1.00000
  H51 H 0.36751 0.04518 0.87588 1.00000
  H52 H 0.63249 0.95482 0.12412 1.00000
  H53 H 0.20051 0.03766 0.81117 1.00000
  H54 H 0.79949 0.96234 0.18883 1.00000
  H55 H 0.24224 0.86904 0.04215 1.00000
  H56 H 0.75776 0.13096 0.95785 1.00000
  H57 H 0.19189 0.70818 0.97325 1.00000
  H58 H 0.80811 0.29182 0.02675 1.00000
  H59 H 0.36233 0.82706 0.97671 1.00000
  H60 H 0.63767 0.17294 0.02329 1.00000
  H61 H 0.22185 0.93984 0.56563 1.00000
  H62 H 0.77815 0.06016 0.43437 1.00000
  H63 H 0.34086 0.04674 0.68289 1.00000
  H64 H 0.65914 0.95326 0.31711 1.00000
  H65 H 0.40887 0.02432 0.57332 1.00000
  H66 H 0.59113 0.97568 0.42668 1.00000
  H67 H 0.72023 0.80521 0.52867 1.00000
  H68 H 0.27977 0.19479 0.47133 1.00000
  H69 H 0.87586 0.90447 0.63051 1.00000
  H70 H 0.12414 0.09553 0.36949 1.00000
  H71 H 0.88176 0.90701 0.50414 1.00000
  H72 H 0.11824 0.09299 0.49586 1.00000
  H73 H 0.06216 0.35292 0.95723 1.00000
  H74 H 0.93784 0.64708 0.04277 1.00000
  H75 H 0.23327 0.39201 0.92670 1.00000
  H76 H 0.76673 0.60799 0.07330 1.00000
  H77 H 0.17542 0.51338 0.97027 1.00000
  H78 H 0.82458 0.48662 0.02973 1.00000
  C1 C 0.37848 0.74211 0.51988 1.00000
  C2 C 0.62152 0.25789 0.48012 1.00000
  C3 C 0.96170 0.79548 0.85388 1.00000
  C4 C 0.03830 0.20452 0.14612 1.00000
  C5 C 0.87301 0.41441 0.78933 1.00000
  C6 C 0.12699 0.58559 0.21067 1.00000
  C7 C 0.55241 0.56197 0.66326 1.00000
  C8 C 0.44759 0.43803 0.33674 1.00000
  C9 C 0.98784 0.21587 0.71596 1.00000
  C10 C 0.01216 0.78413 0.28404 1.00000
  C11 C 0.41977 0.35680 0.76123 1.00000
  C12 C 0.58023 0.64320 0.23877 1.00000
  C13 C 0.56036 0.91843 0.73551 1.00000
  C14 C 0.43964 0.08157 0.26449 1.00000
  C15 C 0.53059 0.63701 0.88528 1.00000
  C16 C 0.46941 0.36299 0.11472 1.00000
  C17 C 0.25094 0.01239 0.87316 1.00000
  C18 C 0.74906 0.98761 0.12684 1.00000
  C19 C 0.24733 0.80698 0.97284 1.00000
  C20 C 0.75267 0.19302 0.02716 1.00000
  C21 C 0.33187 0.97553 0.61422 1.00000
  C22 C 0.66813 0.02447 0.38578 1.00000
  C23 C 0.83950 0.84553 0.55122 1.00000
  C24 C 0.16050 0.15447 0.44878 1.00000
  C25 C 0.13840 0.41504 0.92292 1.00000
  C26 C 0.86160 0.58496 0.07708 1.00000
  O1 O 0.12857 0.44167 0.57775 1.00000
  O2 O 0.87143 0.55833 0.42225 1.00000
  O3 O 0.03516 0.65662 0.61027 1.00000
  O4 O 0.96484 0.34338 0.38973 1.00000

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