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Zn3Si4(HO6)2

Alexandria ALEX

Alex-ID: agm006376142 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Zn3Si4(HO6)2
Alex-ID
agm006376142
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.97
ų
Cell a
5.3736
Å
Cell b
5.3732
Å
Cell c
10.1368
Å
α angle
84.35
°
β angle
80.42
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Si4(HO6)2
Zn
3.00 · 14.3%
Si
4.00 · 19.0%
H
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-2.5527
eV/atom
Corrected total energy
-145.1123
eV
Raw total energy
-136.6848
eV

Electronic Structure

Indirect band gap
3.6676
eV
Direct band gap
3.6678
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D12_16_spg2

Decomposition

Zn2SiO4 SiO2 H2O

Computed at

2024-12-03 06:02:52

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: agm006376142).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006376142
data_agm006376142
_cell_length_a     5.37357
_cell_length_b     5.37325
_cell_length_c     10.13683
_cell_angle_alpha  84.35286
_cell_angle_beta   80.42081
_cell_angle_gamma  60.02914
_cell_volume       249.97250
_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 0.00000 0.00000 1.00000
  Zn2 Zn 0.66436 0.66781 0.99998 1.00000
  Zn3 Zn 0.33564 0.33219 0.00002 1.00000
  Si1 Si 0.74869 0.01152 0.72052 1.00000
  Si2 Si 0.25131 0.98848 0.27948 1.00000
  Si3 Si 0.41623 0.67773 0.72049 1.00000
  Si4 Si 0.58377 0.32227 0.27951 1.00000
  H1 H 0.06001 0.33624 0.79729 1.00000
  H2 H 0.93999 0.66376 0.20271 1.00000
  O1 O 0.36900 0.67084 0.88478 1.00000
  O2 O 0.63100 0.32916 0.11522 1.00000
  O3 O 0.03115 0.33575 0.89458 1.00000
  O4 O 0.96885 0.66425 0.10542 1.00000
  O5 O 0.69905 0.00580 0.88478 1.00000
  O6 O 0.30095 0.99420 0.11522 1.00000
  O7 O 0.09845 0.85249 0.66620 1.00000
  O8 O 0.90155 0.14751 0.33380 1.00000
  O9 O 0.60405 0.84151 0.66519 1.00000
  O10 O 0.39595 0.15849 0.33481 1.00000
  O11 O 0.59326 0.34678 0.66529 1.00000
  O12 O 0.40674 0.65322 0.33471 1.00000
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