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K2TiMnTe4

Alexandria ALEX

Alex-ID: agm017979236 · Space group: C2/c (#15)

Basic Information

Formula
K2TiMnTe4
Alex-ID
agm017979236
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
599.21
ų
Cell a
7.9117
Å
Cell b
7.9117
Å
Cell c
13.4283
Å
α angle
84.86
°
β angle
95.14
°
γ angle
47.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiMnTe4
K
4.00 · 25.0%
Ti
2.00 · 12.5%
Mn
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.7281
eV/atom
Corrected total energy
-75.3214
eV
Raw total energy
-75.3214
eV

Electronic Structure

Indirect band gap
0.0892
eV
Direct band gap
0.4587
eV
DOS at Fermi level
1.5492
Total magnetisation
9.9523
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

K(TiTe2)4 K2MnTe2 MnTe2

Computed at

2025-03-05 04:51:32

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: agm017979236).

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 agm017979236
data_agm017979236
_cell_length_a     7.91165
_cell_length_b     7.91165
_cell_length_c     13.42828
_cell_angle_alpha  84.86369
_cell_angle_beta   95.13631
_cell_angle_gamma  47.01675
_cell_volume       599.20717
_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 0.69044 0.06287 0.88291 1.00000
  K2 K 0.06287 0.69044 0.61709 1.00000
  K3 K 0.30956 0.93713 0.11709 1.00000
  K4 K 0.93713 0.30956 0.38291 1.00000
  Ti1 Ti 0.62700 0.62700 0.75000 1.00000
  Ti2 Ti 0.37300 0.37300 0.25000 1.00000
  Mn1 Mn 0.12646 0.12646 0.75000 1.00000
  Mn2 Mn 0.87354 0.87354 0.25000 1.00000
  Te1 Te 0.56799 0.96938 0.36495 1.00000
  Te2 Te 0.66565 0.28903 0.13418 1.00000
  Te3 Te 0.96938 0.56799 0.13505 1.00000
  Te4 Te 0.28903 0.66565 0.36582 1.00000
  Te5 Te 0.43201 0.03062 0.63505 1.00000
  Te6 Te 0.33435 0.71097 0.86582 1.00000
  Te7 Te 0.03062 0.43201 0.86495 1.00000
  Te8 Te 0.71097 0.33435 0.63418 1.00000
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