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KTi3(CrSe4)2

Alexandria ALEX

Alex-ID: agm011663210 · Space group: C2/m (#12)

Basic Information

Formula
KTi3(CrSe4)2
Alex-ID
agm011663210
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.66
ų
Cell a
9.5474
Å
Cell b
9.5474
Å
Cell c
9.1813
Å
α angle
76.79
°
β angle
76.79
°
γ angle
21.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTi3(CrSe4)2
K
1.00 · 7.1%
Ti
3.00 · 21.4%
Cr
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.9864
eV/atom
Corrected total energy
-85.7686
eV
Raw total energy
-85.7686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.8947
Total magnetisation
5.7312
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

KCr5Se8 K(TiSe2)4 Cr

Computed at

2024-05-10 00:24:42.966608

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: agm011663210).

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 agm011663210
data_agm011663210
_cell_length_a     9.54741
_cell_length_b     9.54741
_cell_length_c     9.18131
_cell_angle_alpha  76.78791
_cell_angle_beta   76.78791
_cell_angle_gamma  21.82985
_cell_volume       302.65595
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.85062 0.85062 0.98978 1.00000
  Ti2 Ti 0.14938 0.14938 0.01022 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.79442 0.79442 0.33359 1.00000
  Cr2 Cr 0.20558 0.20558 0.66641 1.00000
  Se1 Se 0.92770 0.92770 0.17773 1.00000
  Se2 Se 0.67061 0.67061 0.50810 1.00000
  Se3 Se 0.73910 0.73910 0.84507 1.00000
  Se4 Se 0.58602 0.58602 0.18789 1.00000
  Se5 Se 0.41398 0.41398 0.81211 1.00000
  Se6 Se 0.07230 0.07230 0.82227 1.00000
  Se7 Se 0.26090 0.26090 0.15493 1.00000
  Se8 Se 0.32939 0.32939 0.49190 1.00000
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