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Sc2CoTe2(SO7)2

Alexandria ALEX

Alex-ID: agm010689014 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sc2CoTe2(SO7)2
Alex-ID
agm010689014
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
288.31
ų
Cell a
5.4259
Å
Cell b
7.6654
Å
Cell c
8.1967
Å
α angle
111.18
°
β angle
108.90
°
γ angle
97.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CoTe2(SO7)2
Sc
2.00 · 9.5%
Co
1.00 · 4.8%
Te
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3429
eV/atom
Corrected total energy
-152.9399
eV
Raw total energy
-139.9069
eV

Electronic Structure

Indirect band gap
2.8390
eV
Direct band gap
2.9527
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0233
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Sc2CoTe2(SO7)2

Computed at

2024-12-08 23:11:38

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: agm010689014).

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 agm010689014
data_agm010689014
_cell_length_a     5.42592
_cell_length_b     7.66537
_cell_length_c     8.19668
_cell_angle_alpha  111.18409
_cell_angle_beta   108.90358
_cell_angle_gamma  97.69250
_cell_volume       288.30821
_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
  Sc1 Sc 0.17667 0.70843 0.01287 1.00000
  Sc2 Sc 0.82333 0.29157 0.98713 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.87227 0.74406 0.36006 1.00000
  Te2 Te 0.12773 0.25594 0.63994 1.00000
  S1 S 0.59200 0.78501 0.78318 1.00000
  S2 S 0.40800 0.21499 0.21682 1.00000
  O1 O 0.81376 0.68972 0.78510 1.00000
  O2 O 0.18624 0.31028 0.21490 1.00000
  O3 O 0.44576 0.77045 0.58877 1.00000
  O4 O 0.55424 0.22955 0.41123 1.00000
  O5 O 0.39277 0.67689 0.82915 1.00000
  O6 O 0.60723 0.32311 0.17085 1.00000
  O7 O 0.70916 0.99029 0.92857 1.00000
  O8 O 0.29084 0.00971 0.07143 1.00000
  O9 O 0.90610 0.59720 0.11981 1.00000
  O10 O 0.09390 0.40280 0.88019 1.00000
  O11 O 0.52659 0.78461 0.25402 1.00000
  O12 O 0.47341 0.21539 0.74598 1.00000
  O13 O 0.10019 0.96584 0.37078 1.00000
  O14 O 0.89981 0.03416 0.62922 1.00000
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