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KTi3Te5

Alexandria ALEX

Alex-ID: agm012403010 · Space group: C2/m (#12)

Basic Information

Formula
KTi3Te5
Alex-ID
agm012403010
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
501.66
ų
Cell a
11.2333
Å
Cell b
11.2333
Å
Cell c
13.7729
Å
α angle
57.91
°
β angle
122.09
°
γ angle
159.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTi3Te5
K
2.00 · 11.1%
Ti
6.00 · 33.3%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.7788
eV/atom
Corrected total energy
-95.0089
eV
Raw total energy
-95.0089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.8491
Total magnetisation
2.5605
μB

Additional Information

Prototype ID

AB3C5_62_spg12

Decomposition

K(TiTe2)4 K(Ti3Te4)4 K4TiTe4

Computed at

2025-01-15 01:55:37

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: agm012403010).

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 agm012403010
data_agm012403010
_cell_length_a     11.23331
_cell_length_b     11.23331
_cell_length_c     13.77287
_cell_angle_alpha  57.90977
_cell_angle_beta   122.09023
_cell_angle_gamma  159.95129
_cell_volume       501.66400
_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 0.74271 0.25729 0.84079 1.00000
  K2 K 0.25729 0.74271 0.15921 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.82503 0.17497 0.60295 1.00000
  Ti4 Ti 0.17497 0.82503 0.39705 1.00000
  Ti5 Ti 0.00320 0.99680 0.77547 1.00000
  Ti6 Ti 0.99680 0.00320 0.22453 1.00000
  Te1 Te 0.90990 0.09010 0.84638 1.00000
  Te2 Te 0.09010 0.90990 0.15362 1.00000
  Te3 Te 0.59905 0.40095 0.92432 1.00000
  Te4 Te 0.40095 0.59905 0.07568 1.00000
  Te5 Te 0.41828 0.58172 0.60228 1.00000
  Te6 Te 0.58172 0.41828 0.39772 1.00000
  Te7 Te 0.24562 0.75438 0.63015 1.00000
  Te8 Te 0.75438 0.24562 0.36985 1.00000
  Te9 Te 0.08379 0.91621 0.66426 1.00000
  Te10 Te 0.91621 0.08379 0.33574 1.00000
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