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K2Tm2TiSe6

Alexandria ALEX

Alex-ID: agm004580280 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Tm2TiSe6
Alex-ID
agm004580280
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.41
ų
Cell a
6.8695
Å
Cell b
6.8695
Å
Cell c
8.2121
Å
α angle
98.47
°
β angle
98.47
°
γ angle
119.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tm2TiSe6
K
2.00 · 18.2%
Tm
2.00 · 18.2%
Ti
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.5400
eV/atom
Corrected total energy
-56.9263
eV
Raw total energy
-56.9263
eV

Electronic Structure

Indirect band gap
0.7207
eV
Direct band gap
0.7537
eV
DOS at Fermi level
-0.1520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K(TiSe2)4 KTm3Se5 TiSe5 KTmSe2

Computed at

2022-06-23 23:30:44.331562

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: agm004580280).

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 agm004580280
data_agm004580280
_cell_length_a     6.86945
_cell_length_b     6.86945
_cell_length_c     8.21207
_cell_angle_alpha  98.47174
_cell_angle_beta   98.47174
_cell_angle_gamma  119.53558
_cell_volume       322.40875
_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 0.82829 0.17171 0.00000 1.00000
  K2 K 0.17171 0.82829 0.00000 1.00000
  Tm1 Tm 0.33258 0.66742 0.50000 1.00000
  Tm2 Tm 0.66742 0.33258 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75765 0.75765 0.69296 1.00000
  Se2 Se 0.06999 0.37940 0.69543 1.00000
  Se3 Se 0.24235 0.24235 0.30704 1.00000
  Se4 Se 0.37940 0.06999 0.69543 1.00000
  Se5 Se 0.93001 0.62060 0.30457 1.00000
  Se6 Se 0.62060 0.93001 0.30457 1.00000
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