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ScTeS

Alexandria ALEX

Alex-ID: agm005684058 · Space group: Cmcm (#63)

Basic Information

Formula
ScTeS
Alex-ID
agm005684058
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
152.99
ų
Cell a
3.9857
Å
Cell b
5.2414
Å
Cell c
7.5899
Å
α angle
89.99
°
β angle
105.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTeS
Sc
2.00 · 33.3%
Te
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-1.5484
eV/atom
Corrected total energy
-36.4920
eV
Raw total energy
-35.1651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
1.4414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_586_spg12

Decomposition

Sc2Te3 Sc2S3 Te

Computed at

2023-06-19 12:39:18.285582

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: agm005684058).

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 agm005684058
data_agm005684058
_cell_length_a     3.98569
_cell_length_b     5.24143
_cell_length_c     7.58986
_cell_angle_alpha  89.99195
_cell_angle_beta   105.22451
_cell_angle_gamma  90.00007
_cell_volume       152.99291
_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 0.19358 0.75004 0.38699 1.00000
  Sc2 Sc 0.80642 0.24996 0.61301 1.00000
  Te1 Te 0.45967 0.25000 0.91954 1.00000
  Te2 Te 0.54033 0.75000 0.08046 1.00000
  S1 S 0.80515 0.74998 0.61027 1.00000
  S2 S 0.19485 0.25002 0.38973 1.00000
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