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Sc3Tl3SbSe8

Alexandria ALEX

Alex-ID: agm063673420 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sc3Tl3SbSe8
Alex-ID
agm063673420
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.64
ų
Cell a
8.0031
Å
Cell b
8.0031
Å
Cell c
8.8956
Å
α angle
63.70
°
β angle
116.30
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Tl3SbSe8
Sc
3.00 · 20.0%
Tl
3.00 · 20.0%
Sb
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-1.0303
eV/atom
Corrected total energy
-73.5950
eV
Raw total energy
-73.5950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

Sc2Tl3SbSe6 Sc2Se3 Se

Computed at

2025-03-07 09:00:28

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: agm063673420).

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 agm063673420
data_agm063673420
_cell_length_a     8.00310
_cell_length_b     8.00310
_cell_length_c     8.89564
_cell_angle_alpha  63.69597
_cell_angle_beta   116.30403
_cell_angle_gamma  120.08669
_cell_volume       423.63516
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.26317 0.73683 0.80145 1.00000
  Se2 Se 0.73683 0.26317 0.19855 1.00000
  Se3 Se 0.76924 0.23076 0.80584 1.00000
  Se4 Se 0.23076 0.76924 0.19416 1.00000
  Se5 Se 0.73560 0.77557 0.19910 1.00000
  Se6 Se 0.26440 0.22443 0.80090 1.00000
  Se7 Se 0.22443 0.26440 0.19910 1.00000
  Se8 Se 0.77557 0.73560 0.80090 1.00000
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