Cs2ZnH4(SO5)2

Alexandria ALEX

Alex-ID: agm006308751 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Cs2ZnH4(SO5)2

Alex-ID

agm006308751

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

286.87

Å³

Cell a

5.2318

Cell b

7.8633

Cell c

9.7132

α angle

49.77

β angle

74.38

γ angle

70.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2ZnH4(SO5)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

10.00 · 52.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.9535

eV/atom

Corrected total energy

-110.9029

Raw total energy

-102.5531

Electronic Structure

Indirect band gap

4.3586

Direct band gap

4.4008

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E10_33_spg2

Decomposition

Cs2ZnH4(SO5)2

Computed at

2025-01-29 19:53:52

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: agm006308751).

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 agm006308751
data_agm006308751
_cell_length_a     5.23180
_cell_length_b     7.86325
_cell_length_c     9.71319
_cell_angle_alpha  49.76654
_cell_angle_beta   74.38090
_cell_angle_gamma  70.57469
_cell_volume       286.86699
_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
  Cs1 Cs 0.31632 0.63641 0.73164 1.00000
  Cs2 Cs 0.68368 0.36359 0.26836 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83335 0.70166 0.32176 1.00000
  H2 H 0.16665 0.29834 0.67824 1.00000
  H3 H 0.14322 0.70168 0.32180 1.00000
  H4 H 0.85678 0.29832 0.67820 1.00000
  S1 S 0.38052 0.03798 0.20106 1.00000
  S2 S 0.61948 0.96202 0.79894 1.00000
  O1 O 0.15990 0.13342 0.08204 1.00000
  O2 O 0.84010 0.86658 0.91796 1.00000
  O3 O 0.62512 0.13325 0.08262 1.00000
  O4 O 0.37488 0.86675 0.91738 1.00000
  O5 O 0.45153 0.78185 0.31490 1.00000
  O6 O 0.54847 0.21815 0.68510 1.00000
  O7 O 0.28596 0.11035 0.31709 1.00000
  O8 O 0.71404 0.88965 0.68291 1.00000
  O9 O 0.02338 0.68134 0.27196 1.00000
  O10 O 0.97662 0.31866 0.72804 1.00000

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