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ScTlSn

Alexandria ALEX

Alex-ID: agm002017385 · Space group: P-1 (#2)

Basic Information

Formula
ScTlSn
Alex-ID
agm002017385
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.14
ų
Cell a
5.6189
Å
Cell b
5.6630
Å
Cell c
5.9838
Å
α angle
107.84
°
β angle
101.96
°
γ angle
116.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTlSn
Sc
2.00 · 33.3%
Tl
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1831
eV/atom
Formation energy
-0.2345
eV/atom
Corrected total energy
-26.8082
eV
Raw total energy
-26.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
5.4002
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_285_spg43

Decomposition

Sc6Sn5 Tl ScSn2

Computed at

2021-11-13 05:08:02.898180

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: agm002017385).

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 agm002017385
data_agm002017385
_cell_length_a     5.61890
_cell_length_b     5.66295
_cell_length_c     5.98376
_cell_angle_alpha  107.84235
_cell_angle_beta   101.96114
_cell_angle_gamma  116.62939
_cell_volume       148.13902
_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 0.37113 0.13771 0.74938 1.00000
  Sc2 Sc 0.62887 0.86229 0.25062 1.00000
  Tl1 Tl 0.05365 0.46881 0.74983 1.00000
  Tl2 Tl 0.94635 0.53119 0.25017 1.00000
  Sn1 Sn 0.29307 0.19049 0.24928 1.00000
  Sn2 Sn 0.70693 0.80951 0.75072 1.00000
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