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HEAS Data Platform · Materials Science Database

Sr3Cu2Ni2S2O5

Alexandria ALEX

Alex-ID: agm010127862 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3Cu2Ni2S2O5
Alex-ID
agm010127862
Elements
5
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.27
ų
Cell a
13.9498
Å
Cell b
13.9498
Å
Cell c
13.9498
Å
α angle
163.92
°
β angle
163.92
°
γ angle
22.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cu2Ni2S2O5
Sr
3.00 · 21.4%
Cu
2.00 · 14.3%
Ni
2.00 · 14.3%
S
2.00 · 14.3%
O
5.00 · 35.7%

Energy & Stability

Energy above hull
0.3631
eV/atom
Formation energy
-1.6370
eV/atom
Corrected total energy
-80.9201
eV
Raw total energy
-71.7537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
5.8065
Total magnetisation
2.5073
μB

Additional Information

Prototype ID

A2B2C2D3E5_0_spg139

Decomposition

SrS SrO SrSO4 Ni Cu

Computed at

2024-06-05 15:39:06.602502

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: agm010127862).

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 agm010127862
data_agm010127862
_cell_length_a     13.94983
_cell_length_b     13.94983
_cell_length_c     13.94983
_cell_angle_alpha  163.91807
_cell_angle_beta   163.91807
_cell_angle_gamma  22.81922
_cell_volume       208.26510
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.36420 0.36420 0.00000 1.00000
  Sr3 Sr 0.63580 0.63580 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.07041 0.07041 0.00000 1.00000
  Ni2 Ni 0.92959 0.92959 0.00000 1.00000
  S1 S 0.79997 0.79997 0.00000 1.00000
  S2 S 0.20003 0.20003 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.58156 0.08156 0.50000 1.00000
  O3 O 0.91844 0.41844 0.50000 1.00000
  O4 O 0.08156 0.58156 0.50000 1.00000
  O5 O 0.41844 0.91844 0.50000 1.00000
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