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In2CoTe2(SeO7)2

Alexandria ALEX

Alex-ID: agm010690239 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
In2CoTe2(SeO7)2
Alex-ID
agm010690239
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
309.82
ų
Cell a
5.5435
Å
Cell b
7.8014
Å
Cell c
8.4661
Å
α angle
111.89
°
β angle
108.75
°
γ angle
96.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2CoTe2(SeO7)2
In
2.00 · 9.5%
Co
1.00 · 4.8%
Te
2.00 · 9.5%
Se
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-1.4898
eV/atom
Corrected total energy
-126.6287
eV
Raw total energy
-114.9226
eV

Electronic Structure

Indirect band gap
1.9638
eV
Direct band gap
2.1548
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0154
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

CoTeO4 In2(Se2O5)3 In2TeO6 TeO3

Computed at

2024-12-31 16:45:38

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: agm010690239).

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 agm010690239
data_agm010690239
_cell_length_a     5.54354
_cell_length_b     7.80136
_cell_length_c     8.46611
_cell_angle_alpha  111.89080
_cell_angle_beta   108.75277
_cell_angle_gamma  96.70046
_cell_volume       309.82312
_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
  In1 In 0.18610 0.20482 0.51242 1.00000
  In2 In 0.81390 0.79518 0.48758 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.12426 0.74713 0.14534 1.00000
  Te2 Te 0.87574 0.25287 0.85466 1.00000
  Se1 Se 0.60148 0.27842 0.27740 1.00000
  Se2 Se 0.39852 0.72158 0.72260 1.00000
  O1 O 0.39280 0.14279 0.31973 1.00000
  O2 O 0.60720 0.85721 0.68027 1.00000
  O3 O 0.27433 0.50218 0.54646 1.00000
  O4 O 0.72567 0.49782 0.45354 1.00000
  O5 O 0.84722 0.17380 0.26434 1.00000
  O6 O 0.15278 0.82620 0.73566 1.00000
  O7 O 0.43405 0.27128 0.07069 1.00000
  O8 O 0.56595 0.72872 0.92931 1.00000
  O9 O 0.89483 0.52792 0.12400 1.00000
  O10 O 0.10517 0.47208 0.87600 1.00000
  O11 O 0.46154 0.69803 0.23947 1.00000
  O12 O 0.53846 0.30197 0.76053 1.00000
  O13 O 0.09777 0.88882 0.38461 1.00000
  O14 O 0.90223 0.11118 0.61539 1.00000
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