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Sc2Tl3

Alexandria ALEX

Alex-ID: agm005506852 · Space group: Fdd2 (#43)

Basic Information

Formula
Sc2Tl3
Alex-ID
agm005506852
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
244.80
ų
Cell a
9.2440
Å
Cell b
8.1210
Å
Cell c
6.1561
Å
α angle
79.40
°
β angle
59.71
°
γ angle
40.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Tl3
Sc
4.00 · 40.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.1635
eV/atom
Corrected total energy
-41.1586
eV
Raw total energy
-41.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
8.4419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ScTl Tl

Computed at

2023-03-20 12:55:43.483751

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: agm005506852).

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 agm005506852
data_agm005506852
_cell_length_a     9.24396
_cell_length_b     8.12098
_cell_length_c     6.15611
_cell_angle_alpha  79.39745
_cell_angle_beta   59.71396
_cell_angle_gamma  40.88859
_cell_volume       244.80176
_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 0.21783 0.88502 0.36159 1.00000
  Sc2 Sc 0.53556 0.36159 0.88502 1.00000
  Sc3 Sc 0.36498 0.03217 0.71444 1.00000
  Sc4 Sc 0.88841 0.71444 0.03217 1.00000
  Tl1 Tl 0.75540 0.45192 0.35812 1.00000
  Tl2 Tl 0.43455 0.35812 0.45192 1.00000
  Tl3 Tl 0.79808 0.49460 0.81545 1.00000
  Tl4 Tl 0.89188 0.81545 0.49460 1.00000
  Tl5 Tl 0.05666 0.94334 0.94334 1.00000
  Tl6 Tl 0.30666 0.19334 0.19334 1.00000
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