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KSc2TlTe4

Alexandria ALEX

Alex-ID: agm046702741 · Space group: P2/m (#10)

Basic Information

Formula
KSc2TlTe4
Alex-ID
agm046702741
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
259.05
ų
Cell a
7.3970
Å
Cell b
4.2844
Å
Cell c
8.5392
Å
α angle
90.00
°
β angle
106.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc2TlTe4
K
1.00 · 12.5%
Sc
2.00 · 25.0%
Tl
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.0923
eV/atom
Corrected total energy
-37.4366
eV
Raw total energy
-37.4366
eV

Electronic Structure

Indirect band gap
0.7648
eV
Direct band gap
0.8364
eV
DOS at Fermi level
-0.0252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

K2Sc3TlTe6 KSc3(TlTe3)2

Computed at

2025-02-27 09:43:19

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: agm046702741).

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 agm046702741
data_agm046702741
_cell_length_a     7.39704
_cell_length_b     4.28440
_cell_length_c     8.53923
_cell_angle_alpha  90.00000
_cell_angle_beta   106.81594
_cell_angle_gamma  90.00000
_cell_volume       259.05203
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.23487 0.50000 0.70080 1.00000
  Te2 Te 0.76513 0.50000 0.29920 1.00000
  Te3 Te 0.26814 0.00000 0.30040 1.00000
  Te4 Te 0.73186 0.00000 0.69960 1.00000
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