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Sc6TlSi2

Alexandria ALEX

Alex-ID: agm005695823 · Space group: Immm (#71)

Basic Information

Formula
Sc6TlSi2
Alex-ID
agm005695823
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
385.02
ų
Cell a
7.9569
Å
Cell b
7.9569
Å
Cell c
7.9569
Å
α angle
103.84
°
β angle
112.19
°
γ angle
112.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6TlSi2
Sc
12.00 · 66.7%
Tl
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.5198
eV/atom
Corrected total energy
-111.7597
eV
Raw total energy
-111.7597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
21.2834
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Sc2Tl Sc5Si3 Sc

Computed at

2023-07-09 13:42:16.725322

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: agm005695823).

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 agm005695823
data_agm005695823
_cell_length_a     7.95687
_cell_length_b     7.95687
_cell_length_c     7.95687
_cell_angle_alpha  103.83821
_cell_angle_beta   112.18857
_cell_angle_gamma  112.52974
_cell_volume       385.01931
_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 0.47001 0.28239 0.18763 1.00000
  Sc2 Sc 0.52999 0.71761 0.81237 1.00000
  Sc3 Sc 0.90524 0.71761 0.18763 1.00000
  Sc4 Sc 0.09476 0.28239 0.81237 1.00000
  Sc5 Sc 0.20687 0.75521 0.96208 1.00000
  Sc6 Sc 0.79313 0.24479 0.03792 1.00000
  Sc7 Sc 0.79313 0.75521 0.54834 1.00000
  Sc8 Sc 0.20687 0.24479 0.45166 1.00000
  Sc9 Sc 0.29797 0.97663 0.67866 1.00000
  Sc10 Sc 0.70203 0.02337 0.32134 1.00000
  Sc11 Sc 0.70203 0.38069 0.67866 1.00000
  Sc12 Sc 0.29797 0.61931 0.32134 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.37889 0.87889 1.00000
  Si2 Si 0.50000 0.62111 0.12111 1.00000
  Si3 Si 0.35705 1.00000 0.35705 1.00000
  Si4 Si 0.64295 0.00000 0.64295 1.00000
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