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KTlAs

Alexandria ALEX

Alex-ID: agm003607828 · Space group: P2_1/c (#14)

Basic Information

Formula
KTlAs
Alex-ID
agm003607828
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
409.46
ų
Cell a
6.1745
Å
Cell b
8.0445
Å
Cell c
8.2740
Å
α angle
94.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlAs
K
4.00 · 33.3%
Tl
4.00 · 33.3%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.2162
eV/atom
Corrected total energy
-35.0664
eV
Raw total energy
-35.0664
eV

Electronic Structure

Indirect band gap
0.2414
eV
Direct band gap
0.5293
eV
DOS at Fermi level
0.5040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_211_spg14

Decomposition

Tl KAs

Computed at

2022-03-02 12:13:16.881667

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: agm003607828).

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 agm003607828
data_agm003607828
_cell_length_a     6.17446
_cell_length_b     8.04448
_cell_length_c     8.27404
_cell_angle_alpha  94.92462
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.45718
_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 0.04474 0.64933 0.22136 1.00000
  K2 K 0.45526 0.64933 0.72136 1.00000
  K3 K 0.95526 0.35067 0.77864 1.00000
  K4 K 0.54474 0.35067 0.27864 1.00000
  Tl1 Tl 0.78784 0.96034 0.57402 1.00000
  Tl2 Tl 0.71216 0.96034 0.07402 1.00000
  Tl3 Tl 0.21216 0.03966 0.42598 1.00000
  Tl4 Tl 0.28784 0.03966 0.92598 1.00000
  As1 As 0.46594 0.21727 0.66541 1.00000
  As2 As 0.96594 0.78273 0.83459 1.00000
  As3 As 0.53406 0.78273 0.33459 1.00000
  As4 As 0.03406 0.21727 0.16541 1.00000
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