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HEAS Data Platform · Materials Science Database

Sc6TlBi

Alexandria ALEX

Alex-ID: agm003767902 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
Sc6TlBi
Alex-ID
agm003767902
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
189.31
ų
Cell a
8.1200
Å
Cell b
8.1200
Å
Cell c
5.7418
Å
α angle
45.01
°
β angle
45.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6TlBi
Sc
6.00 · 75.0%
Tl
1.00 · 12.5%
Bi
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.2507
eV/atom
Corrected total energy
-46.2419
eV
Raw total energy
-46.2419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.0066
Total magnetisation
1.5790
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

Sc2Bi Sc2Tl Sc

Computed at

2022-04-20 06:36:12.836777

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: agm003767902).

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 agm003767902
data_agm003767902
_cell_length_a     8.12002
_cell_length_b     8.11998
_cell_length_c     5.74178
_cell_angle_alpha  45.00605
_cell_angle_beta   44.99934
_cell_angle_gamma  60.00189
_cell_volume       189.30818
_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 0.00020 0.50008 0.75286 1.00000
  Sc2 Sc 0.74680 0.00029 0.75278 1.00000
  Sc3 Sc 0.49981 0.25328 0.24697 1.00000
  Sc4 Sc 0.25320 0.99971 0.24722 1.00000
  Sc5 Sc 0.99980 0.49992 0.24714 1.00000
  Sc6 Sc 0.50019 0.74672 0.75303 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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