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Sr3Co2TeO9

Alexandria ALEX

Alex-ID: agm005247138 · Space group: Immm (#71)

Basic Information

Formula
Sr3Co2TeO9
Alex-ID
agm005247138
Elements
4
Sites
30
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
376.45
ų
Cell a
9.7222
Å
Cell b
9.7222
Å
Cell c
9.7222
Å
α angle
146.21
°
β angle
131.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Co2TeO9
Sr
6.00 · 20.0%
Co
4.00 · 13.3%
Te
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-2.2327
eV/atom
Corrected total energy
-201.1451
eV
Raw total energy
-181.0079
eV

Electronic Structure

Indirect band gap
0.6810
eV
Direct band gap
0.8616
eV
DOS at Fermi level
-0.0964
Total magnetisation
-0.0116
μB

Additional Information

Prototype ID

AB2C3D9_7_spg71

Decomposition

SrCoTeO6 Sr3TeO6 SrO10 Co3O4

Computed at

2023-05-15 06:36:23.328247

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: agm005247138).

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 agm005247138
data_agm005247138
_cell_length_a     9.72224
_cell_length_b     9.72224
_cell_length_c     9.72224
_cell_angle_alpha  146.20535
_cell_angle_beta   131.98491
_cell_angle_gamma  60.00190
_cell_volume       376.45093
_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 0.75475 0.50000 0.25475 1.00000
  Sr2 Sr 0.08429 0.83800 0.24629 1.00000
  Sr3 Sr 0.40829 0.16200 0.24629 1.00000
  Sr4 Sr 0.24525 0.50000 0.74525 1.00000
  Sr5 Sr 0.59171 0.83800 0.75371 1.00000
  Sr6 Sr 0.91571 0.16200 0.75371 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.84324 0.34324 0.50000 1.00000
  Co3 Co 0.15676 0.65676 0.50000 1.00000
  Co4 Co 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33111 0.33111 0.00000 1.00000
  Te2 Te 0.66889 0.66889 0.00000 1.00000
  O1 O 0.73678 0.00000 0.73678 1.00000
  O2 O 0.08696 0.33239 0.75457 1.00000
  O3 O 0.42218 0.66761 0.75457 1.00000
  O4 O 0.41244 0.17092 0.75848 1.00000
  O5 O 0.74974 0.50632 0.75657 1.00000
  O6 O 0.08311 0.83462 0.75150 1.00000
  O7 O 0.58756 0.34605 0.75848 1.00000
  O8 O 0.91689 0.66839 0.75150 1.00000
  O9 O 0.25026 0.00683 0.75657 1.00000
  O10 O 0.26322 0.00000 0.26322 1.00000
  O11 O 0.57782 0.33239 0.24543 1.00000
  O12 O 0.91304 0.66761 0.24543 1.00000
  O13 O 0.58756 0.82908 0.24152 1.00000
  O14 O 0.91689 0.16538 0.24850 1.00000
  O15 O 0.25026 0.49368 0.24343 1.00000
  O16 O 0.41244 0.65395 0.24152 1.00000
  O17 O 0.74974 0.99317 0.24343 1.00000
  O18 O 0.08311 0.33161 0.24850 1.00000
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