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KPa2(TlTe2)3

Alexandria ALEX

Alex-ID: agm004614280 · Space group: C2/m (#12)

Basic Information

Formula
KPa2(TlTe2)3
Alex-ID
agm004614280
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
449.13
ų
Cell a
4.4985
Å
Cell b
9.8982
Å
Cell c
10.7229
Å
α angle
105.47
°
β angle
102.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPa2(TlTe2)3
K
1.00 · 8.3%
Pa
2.00 · 16.7%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.6815
eV/atom
Corrected total energy
-54.2259
eV
Raw total energy
-54.2259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
10.6459
Total magnetisation
2.0065
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PaTl2Te3 PaTl3Te4 K2Pa2Te5 Tl

Computed at

2022-07-02 05:48:41.847929

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: agm004614280).

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 agm004614280
data_agm004614280
_cell_length_a     4.49851
_cell_length_b     9.89817
_cell_length_c     10.72293
_cell_angle_alpha  105.46939
_cell_angle_beta   102.10835
_cell_angle_gamma  90.00000
_cell_volume       449.13190
_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 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.82951 0.66412 0.65902 1.00000
  Pa2 Pa 0.17049 0.33588 0.34098 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.84353 0.16750 0.68705 1.00000
  Tl3 Tl 0.15647 0.83250 0.31295 1.00000
  Te1 Te 0.32226 0.87615 0.64452 1.00000
  Te2 Te 0.67385 0.56020 0.34769 1.00000
  Te3 Te 0.67774 0.12385 0.35548 1.00000
  Te4 Te 0.02531 0.26932 0.05061 1.00000
  Te5 Te 0.97469 0.73068 0.94939 1.00000
  Te6 Te 0.32615 0.43980 0.65231 1.00000
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