Navigation

HEAS Data Platform · Materials Science Database

Sr4Ni4TeS3O4

Alexandria ALEX

Alex-ID: agm011004356 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Sr4Ni4TeS3O4
Alex-ID
agm011004356
Elements
5
Sites
16
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
333.02
ų
Cell a
5.9387
Å
Cell b
5.9387
Å
Cell c
9.4426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ni4TeS3O4
Sr
4.00 · 25.0%
Ni
4.00 · 25.0%
Te
1.00 · 6.3%
S
3.00 · 18.8%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.6936
eV/atom
Formation energy
-1.2071
eV/atom
Corrected total energy
-84.5646
eV
Raw total energy
-71.1091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
6.0020
Total magnetisation
8.0348
μB

Additional Information

Prototype ID

AB3C4D4E4_10_spg111

Decomposition

Ni3Te2 SrS SrO SrSO4 Ni

Computed at

2024-03-17 20:45:42.135370

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: agm011004356).

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 agm011004356
data_agm011004356
_cell_length_a     5.93865
_cell_length_b     5.93865
_cell_length_c     9.44264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.01900
_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 0.00000 0.87097 1.00000
  Sr2 Sr 0.50000 0.50000 0.87268 1.00000
  Sr3 Sr 0.50000 0.00000 0.11769 1.00000
  Sr4 Sr 0.00000 0.50000 0.11769 1.00000
  Ni1 Ni 0.72862 0.27138 0.51252 1.00000
  Ni2 Ni 0.27138 0.72862 0.51252 1.00000
  Ni3 Ni 0.72862 0.72862 0.51252 1.00000
  Ni4 Ni 0.27138 0.27138 0.51252 1.00000
  Te1 Te 0.00000 0.00000 0.36088 1.00000
  S1 S 0.50000 0.50000 0.35834 1.00000
  S2 S 0.50000 0.00000 0.63079 1.00000
  S3 S 0.00000 0.50000 0.63079 1.00000
  O1 O 0.75027 0.24973 0.99427 1.00000
  O2 O 0.24973 0.75027 0.99427 1.00000
  O3 O 0.75027 0.75027 0.99427 1.00000
  O4 O 0.24973 0.24973 0.99427 1.00000
Get direct link