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K3TiSe3

Alexandria ALEX

Alex-ID: agm012898615 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K3TiSe3
Alex-ID
agm012898615
Elements
3
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
915.65
ų
Cell a
8.1717
Å
Cell b
13.3329
Å
Cell c
10.6373
Å
α angle
90.00
°
β angle
127.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TiSe3
K
12.00 · 42.9%
Ti
4.00 · 14.3%
Se
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.2079
eV/atom
Corrected total energy
-120.5156
eV
Raw total energy
-120.5156
eV

Electronic Structure

Indirect band gap
0.5572
eV
Direct band gap
0.5762
eV
DOS at Fermi level
-0.3246
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C3_64_spg14

Decomposition

K4TiSe4 Ti2Se K2Se

Computed at

2025-02-05 12:10:34

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: agm012898615).

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 agm012898615
data_agm012898615
_cell_length_a     8.17169
_cell_length_b     13.33289
_cell_length_c     10.63734
_cell_angle_alpha  90.00000
_cell_angle_beta   127.80916
_cell_angle_gamma  90.00000
_cell_volume       915.64539
_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 0.85596 0.06612 0.10150 1.00000
  K2 K 0.14404 0.56612 0.39850 1.00000
  K3 K 0.14404 0.93388 0.89850 1.00000
  K4 K 0.85596 0.43388 0.60150 1.00000
  K5 K 0.90382 0.35997 0.02724 1.00000
  K6 K 0.09618 0.85997 0.47276 1.00000
  K7 K 0.09618 0.64003 0.97276 1.00000
  K8 K 0.90382 0.14003 0.52724 1.00000
  K9 K 0.37798 0.19174 0.08678 1.00000
  K10 K 0.62202 0.69174 0.41322 1.00000
  K11 K 0.62202 0.80826 0.91322 1.00000
  K12 K 0.37798 0.30826 0.58678 1.00000
  Ti1 Ti 0.55796 0.44918 0.14695 1.00000
  Ti2 Ti 0.44204 0.94918 0.35305 1.00000
  Ti3 Ti 0.44204 0.55082 0.85305 1.00000
  Ti4 Ti 0.55796 0.05082 0.64695 1.00000
  Se1 Se 0.66061 0.87971 0.62776 1.00000
  Se2 Se 0.33939 0.37971 0.87224 1.00000
  Se3 Se 0.33939 0.12029 0.37224 1.00000
  Se4 Se 0.66061 0.62029 0.12776 1.00000
  Se5 Se 0.63174 0.96315 0.24479 1.00000
  Se6 Se 0.36826 0.46315 0.25521 1.00000
  Se7 Se 0.36826 0.03685 0.75521 1.00000
  Se8 Se 0.63174 0.53685 0.74479 1.00000
  Se9 Se 0.85879 0.33763 0.31270 1.00000
  Se10 Se 0.14121 0.83763 0.18730 1.00000
  Se11 Se 0.14121 0.66237 0.68730 1.00000
  Se12 Se 0.85879 0.16237 0.81270 1.00000
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