ZnSO5

Alexandria ALEX

Alex-ID: agm005221885 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

ZnSO5

Alex-ID

agm005221885

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

424.59

Å³

Cell a

7.8392

Cell b

7.4797

Cell c

8.4356

α angle

71.03

β angle

65.32

γ angle

84.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnSO5

4.00 · 14.3%

20.00 · 71.4%

Energy & Stability

Energy above hull

0.3279

eV/atom

Formation energy

-1.4433

eV/atom

Corrected total energy

-161.1988

Raw total energy

-144.4992

Electronic Structure

Indirect band gap

0.6781

Direct band gap

0.7035

DOS at Fermi level

-0.4494

Total magnetisation

7.8948

μB

Additional Information

Prototype ID

ABC5_1441_spg2

Decomposition

ZnSO4 SO12 ZnO

Computed at

2023-05-12 08:46:34.942397

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: agm005221885).

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 agm005221885
data_agm005221885
_cell_length_a     7.83916
_cell_length_b     7.47973
_cell_length_c     8.43563
_cell_angle_alpha  71.03390
_cell_angle_beta   65.32344
_cell_angle_gamma  84.51224
_cell_volume       424.58976
_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 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.99825 0.48899 0.25056 1.00000
  Zn4 Zn 0.00175 0.51101 0.74944 1.00000
  S1 S 0.81049 0.75613 0.47212 1.00000
  S2 S 0.18951 0.24387 0.52788 1.00000
  S3 S 0.72405 0.30051 0.15497 1.00000
  S4 S 0.27595 0.69949 0.84503 1.00000
  O1 O 0.94550 0.71947 0.56464 1.00000
  O2 O 0.05450 0.28053 0.43536 1.00000
  O3 O 0.93144 0.75580 0.26829 1.00000
  O4 O 0.06856 0.24420 0.73171 1.00000
  O5 O 0.69037 0.56550 0.56075 1.00000
  O6 O 0.30963 0.43450 0.43925 1.00000
  O7 O 0.90431 0.18208 0.13052 1.00000
  O8 O 0.09569 0.81792 0.86948 1.00000
  O9 O 0.76069 0.44076 0.96577 1.00000
  O10 O 0.23931 0.55924 0.03423 1.00000
  O11 O 0.74564 0.41934 0.27047 1.00000
  O12 O 0.25436 0.58066 0.72953 1.00000
  O13 O 0.68063 0.09162 0.61296 1.00000
  O14 O 0.31937 0.90838 0.38704 1.00000
  O15 O 0.47655 0.84132 0.34468 1.00000
  O16 O 0.52345 0.15868 0.65532 1.00000
  O17 O 0.71189 0.95975 0.95878 1.00000
  O18 O 0.28811 0.04025 0.04122 1.00000
  O19 O 0.65191 0.80980 0.96495 1.00000
  O20 O 0.34809 0.19020 0.03505 1.00000

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