Navigation

HEAS Data Platform · Materials Science Database

ScTl3(BiTe3)2

Alexandria ALEX

Alex-ID: agm040354897 · Space group: C2/m (#12)

Basic Information

Formula
ScTl3(BiTe3)2
Alex-ID
agm040354897
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.93
ų
Cell a
10.5472
Å
Cell b
10.5472
Å
Cell c
9.5645
Å
α angle
72.21
°
β angle
107.79
°
γ angle
155.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTl3(BiTe3)2
Sc
1.00 · 8.3%
Tl
3.00 · 25.0%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.5101
eV/atom
Corrected total energy
-46.1631
eV
Raw total energy
-46.1631
eV

Electronic Structure

Indirect band gap
0.6147
eV
Direct band gap
0.9754
eV
DOS at Fermi level
-0.0342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TlBiTe2 ScTlTe2

Computed at

2025-02-06 12:53:58

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: agm040354897).

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 agm040354897
data_agm040354897
_cell_length_a     10.54721
_cell_length_b     10.54721
_cell_length_c     9.56446
_cell_angle_alpha  72.21467
_cell_angle_beta   107.78533
_cell_angle_gamma  155.51199
_cell_volume       418.92827
_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 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.83075 0.16925 0.16648 1.00000
  Tl3 Tl 0.16925 0.83075 0.83352 1.00000
  Bi1 Bi 0.83689 0.16311 0.66994 1.00000
  Bi2 Bi 0.16311 0.83689 0.33006 1.00000
  Te1 Te 0.34835 0.65165 0.90867 1.00000
  Te2 Te 0.67370 0.32630 0.57023 1.00000
  Te3 Te 0.65165 0.34835 0.09133 1.00000
  Te4 Te 0.00312 0.99688 0.21362 1.00000
  Te5 Te 0.99688 0.00312 0.78638 1.00000
  Te6 Te 0.32630 0.67370 0.42977 1.00000
Get direct link