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HEAS Data Platform · Materials Science Database

Ca3Zn2Ni2S2O5

Alexandria ALEX

Alex-ID: agm010128482 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca3Zn2Ni2S2O5
Alex-ID
agm010128482
Elements
5
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.30
ų
Cell a
13.9030
Å
Cell b
13.9030
Å
Cell c
13.9030
Å
α angle
163.95
°
β angle
163.95
°
γ angle
22.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zn2Ni2S2O5
Ca
3.00 · 21.4%
Zn
2.00 · 14.3%
Ni
2.00 · 14.3%
S
2.00 · 14.3%
O
5.00 · 35.7%

Energy & Stability

Energy above hull
0.5349
eV/atom
Formation energy
-1.6179
eV/atom
Corrected total energy
-75.8272
eV
Raw total energy
-66.6609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.8559
Total magnetisation
2.7134
μB

Additional Information

Prototype ID

A2B2C2D3E5_0_spg139

Decomposition

CaO Ni3S2 ZnO ZnS CaSO4

Computed at

2024-03-11 13:53:37.715065

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: agm010128482).

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 agm010128482
data_agm010128482
_cell_length_a     13.90300
_cell_length_b     13.90300
_cell_length_c     13.90300
_cell_angle_alpha  163.95316
_cell_angle_beta   163.95316
_cell_angle_gamma  22.76909
_cell_volume       205.29993
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.63307 0.63307 0.00000 1.00000
  Ca3 Ca 0.36693 0.36693 0.00000 1.00000
  Zn1 Zn 0.92760 0.92760 0.00000 1.00000
  Zn2 Zn 0.07240 0.07240 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  S1 S 0.20051 0.20051 0.00000 1.00000
  S2 S 0.79949 0.79949 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.08856 0.58856 0.50000 1.00000
  O3 O 0.58856 0.08856 0.50000 1.00000
  O4 O 0.91144 0.41144 0.50000 1.00000
  O5 O 0.41144 0.91144 0.50000 1.00000
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