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Sr2Zr2S2O5

Alexandria ALEX

Alex-ID: agm002298396 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2Zr2S2O5
Alex-ID
agm002298396
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.76
ų
Cell a
4.0202
Å
Cell b
4.0202
Å
Cell c
13.1623
Å
α angle
98.74
°
β angle
98.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zr2S2O5
Sr
2.00 · 18.2%
S
2.00 · 18.2%
O
5.00 · 45.5%
Zr
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2549
eV/atom
Formation energy
-2.9999
eV/atom
Corrected total energy
-86.5196
eV
Raw total energy
-81.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
3.6531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_6_spg139

Decomposition

SrSO4 ZrO2 SrS

Computed at

2018-10-25 15:08:00

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: agm002298396).

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 agm002298396
data_agm002298396
_cell_length_a     4.02024
_cell_length_b     4.02024
_cell_length_c     13.16234
_cell_angle_alpha  98.74285
_cell_angle_beta   98.74285
_cell_angle_gamma  90.00082
_cell_volume       207.76041
_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 0.33889 0.33889 0.67668 1.00000
  Sr2 Sr 0.66111 0.66111 0.32332 1.00000
  S1 S 0.22896 0.22896 0.45892 1.00000
  S2 S 0.77104 0.77104 0.54108 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10138 0.60137 0.20322 1.00000
  O3 O 0.39863 0.89862 0.79678 1.00000
  O4 O 0.60137 0.10138 0.20322 1.00000
  O5 O 0.89862 0.39863 0.79678 1.00000
  Zr1 Zr 0.07661 0.07661 0.15353 1.00000
  Zr2 Zr 0.92339 0.92339 0.84647 1.00000
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