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Sr4Ni4Te3SO4

Alexandria ALEX

Alex-ID: agm011005017 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Sr4Ni4Te3SO4
Alex-ID
agm011005017
Elements
5
Sites
16
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
365.29
ų
Cell a
6.0748
Å
Cell b
6.0748
Å
Cell c
9.8985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ni4Te3SO4
Sr
4.00 · 25.0%
Ni
4.00 · 25.0%
Te
3.00 · 18.8%
S
1.00 · 6.3%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.6891
eV/atom
Formation energy
-1.0406
eV/atom
Corrected total energy
-79.9279
eV
Raw total energy
-67.7993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0863
Total magnetisation
7.9617
μB

Additional Information

Prototype ID

AB3C4D4E4_10_spg111

Decomposition

SrTe Ni3Te2 SrS SrO SrSO4

Computed at

2024-03-17 21:00:42.653739

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: agm011005017).

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 agm011005017
data_agm011005017
_cell_length_a     6.07482
_cell_length_b     6.07482
_cell_length_c     9.89845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.28669
_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 0.00000 0.50000 0.88689 1.00000
  Sr2 Sr 0.50000 0.00000 0.88689 1.00000
  Sr3 Sr 0.50000 0.50000 0.10683 1.00000
  Sr4 Sr 0.00000 0.00000 0.10556 1.00000
  Ni1 Ni 0.77327 0.77327 0.50846 1.00000
  Ni2 Ni 0.22673 0.22673 0.50846 1.00000
  Ni3 Ni 0.77327 0.22673 0.50846 1.00000
  Ni4 Ni 0.22673 0.77327 0.50846 1.00000
  Te1 Te 0.00000 0.50000 0.34386 1.00000
  Te2 Te 0.50000 0.00000 0.34386 1.00000
  Te3 Te 0.50000 0.50000 0.63714 1.00000
  S1 S 0.00000 0.00000 0.65315 1.00000
  O1 O 0.74974 0.74974 0.99549 1.00000
  O2 O 0.25026 0.25026 0.99549 1.00000
  O3 O 0.74974 0.25026 0.99549 1.00000
  O4 O 0.25026 0.74974 0.99549 1.00000
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