Sr2Zn(HO)6

Alexandria ALEX

Alex-ID: agm005227769 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Sr2Zn(HO)6

Alex-ID

agm005227769

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

339.46

Å³

Cell a

6.2440

Cell b

6.8491

Cell c

8.5944

α angle

67.46

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Zn(HO)6

4.00 · 13.3%

2.00 · 6.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.5747

eV/atom

Formation energy

-1.3931

eV/atom

Corrected total energy

-149.4842

Raw total energy

-141.0567

Electronic Structure

Indirect band gap

2.9435

Direct band gap

2.9462

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C6D6_85_spg14

Decomposition

SrZnH6O5 Sr(HO)2 ZnO

Computed at

2023-05-14 04:31:30.348129

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: agm005227769).

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 agm005227769
data_agm005227769
_cell_length_a     6.24397
_cell_length_b     6.84907
_cell_length_c     8.59439
_cell_angle_alpha  67.45912
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.46404
_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
  Sr1 Sr 0.46744 0.82196 0.37033 1.00000
  Sr2 Sr 0.03256 0.82196 0.87033 1.00000
  Sr3 Sr 0.53256 0.17804 0.62967 1.00000
  Sr4 Sr 0.96744 0.17804 0.12967 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.20694 0.24804 0.37159 1.00000
  H2 H 0.29306 0.24804 0.87159 1.00000
  H3 H 0.79306 0.75196 0.62841 1.00000
  H4 H 0.70694 0.75196 0.12841 1.00000
  H5 H 0.16144 0.15952 0.44917 1.00000
  H6 H 0.33856 0.15952 0.94917 1.00000
  H7 H 0.83856 0.84048 0.55083 1.00000
  H8 H 0.66144 0.84048 0.05083 1.00000
  H9 H 0.79128 0.40570 0.84996 1.00000
  H10 H 0.70872 0.40570 0.34996 1.00000
  H11 H 0.20872 0.59430 0.15004 1.00000
  H12 H 0.29128 0.59430 0.65004 1.00000
  O1 O 0.32827 0.83694 0.66558 1.00000
  O2 O 0.17173 0.83694 0.16558 1.00000
  O3 O 0.67173 0.16306 0.33442 1.00000
  O4 O 0.82827 0.16306 0.83442 1.00000
  O5 O 0.28266 0.48136 0.60288 1.00000
  O6 O 0.21734 0.48136 0.10288 1.00000
  O7 O 0.71734 0.51864 0.39712 1.00000
  O8 O 0.78266 0.51864 0.89712 1.00000
  O9 O 0.92972 0.17848 0.66963 1.00000
  O10 O 0.57028 0.17848 0.16963 1.00000
  O11 O 0.07028 0.82152 0.33037 1.00000
  O12 O 0.42972 0.82152 0.83037 1.00000

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