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Sc6Tl2Re

Alexandria ALEX

Alex-ID: agm037059005 · Space group: P-62m (#189)

Basic Information

Formula
Sc6Tl2Re
Alex-ID
agm037059005
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
207.01
ų
Cell a
8.0146
Å
Cell b
8.0146
Å
Cell c
3.7214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Tl2Re
Sc
6.00 · 66.7%
Tl
2.00 · 22.2%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.2323
eV/atom
Corrected total energy
-57.2605
eV
Raw total energy
-57.2605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5466
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_318_spg189

Decomposition

Sc2Tl Sc ScRe2

Computed at

2024-12-23 13:19:01

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: agm037059005).

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 agm037059005
data_agm037059005
_cell_length_a     8.01459
_cell_length_b     8.01459
_cell_length_c     3.72135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99923
_cell_volume       207.01299
_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 0.37822 0.99999 0.50000 1.00000
  Sc2 Sc 0.62179 0.62179 0.50000 1.00000
  Sc3 Sc 0.99999 0.37822 0.50000 1.00000
  Sc4 Sc 0.00000 0.75593 0.00000 1.00000
  Sc5 Sc 0.24403 0.24403 0.00000 1.00000
  Sc6 Sc 0.75593 0.00000 0.00000 1.00000
  Tl1 Tl 0.66665 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66665 0.00000 1.00000
  Re1 Re 0.99998 0.99998 0.50000 1.00000
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