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Sc5(TlTe)2

Alexandria ALEX

Alex-ID: agm009889276 · Space group: Cmce (#64)

Basic Information

Formula
Sc5(TlTe)2
Alex-ID
agm009889276
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
436.35
ų
Cell a
8.3127
Å
Cell b
8.3127
Å
Cell c
7.6971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(TlTe)2
Sc
10.00 · 55.6%
Tl
4.00 · 22.2%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.6615
eV/atom
Corrected total energy
-97.2541
eV
Raw total energy
-97.2541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
21.3236
Total magnetisation
3.3604
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Sc2Tl Sc5Tl4 ScTe

Computed at

2024-04-23 22:12:04.139629

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: agm009889276).

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 agm009889276
data_agm009889276
_cell_length_a     8.31266
_cell_length_b     8.31266
_cell_length_c     7.69709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.87537
_cell_volume       436.34614
_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 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.80136 0.52885 0.66505 1.00000
  Sc4 Sc 0.47115 0.19864 0.33495 1.00000
  Sc5 Sc 0.97115 0.69864 0.16505 1.00000
  Sc6 Sc 0.30136 0.02885 0.83495 1.00000
  Sc7 Sc 0.19864 0.47115 0.33495 1.00000
  Sc8 Sc 0.52885 0.80136 0.66505 1.00000
  Sc9 Sc 0.02885 0.30136 0.83495 1.00000
  Sc10 Sc 0.69864 0.97115 0.16505 1.00000
  Tl1 Tl 0.86181 0.86181 0.86390 1.00000
  Tl2 Tl 0.13819 0.13819 0.13610 1.00000
  Tl3 Tl 0.63819 0.63819 0.36390 1.00000
  Tl4 Tl 0.36181 0.36181 0.63610 1.00000
  Te1 Te 0.20301 0.79699 0.50000 1.00000
  Te2 Te 0.70301 0.29699 0.00000 1.00000
  Te3 Te 0.79699 0.20301 0.50000 1.00000
  Te4 Te 0.29699 0.70301 0.00000 1.00000
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