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Sc6Te2Se

Alexandria ALEX

Alex-ID: agm005774287 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Te2Se
Alex-ID
agm005774287
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.83
ų
Cell a
3.8657
Å
Cell b
6.0623
Å
Cell c
9.2829
Å
α angle
86.77
°
β angle
90.00
°
γ angle
108.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Te2Se
Sc
6.00 · 66.7%
Te
2.00 · 22.2%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.8917
eV/atom
Corrected total energy
-55.7888
eV
Raw total energy
-55.7888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.9463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_945_spg12

Decomposition

Sc2TeSe Sc9Te2 Sc2Te

Computed at

2023-07-09 11:13:15.865987

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: agm005774287).

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 agm005774287
data_agm005774287
_cell_length_a     3.86573
_cell_length_b     6.06234
_cell_length_c     9.28288
_cell_angle_alpha  86.76580
_cell_angle_beta   90.00000
_cell_angle_gamma  108.59226
_cell_volume       205.82836
_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 0.85625 0.71249 0.43907 1.00000
  Sc2 Sc 0.14375 0.28751 0.56093 1.00000
  Sc3 Sc 0.86361 0.72721 0.04363 1.00000
  Sc4 Sc 0.13639 0.27279 0.95637 1.00000
  Sc5 Sc 0.54649 0.09297 0.21293 1.00000
  Sc6 Sc 0.45351 0.90703 0.78707 1.00000
  Te1 Te 0.24674 0.49349 0.24581 1.00000
  Te2 Te 0.75326 0.50651 0.75419 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
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