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KTm2Ti2Se2O5

Alexandria ALEX

Alex-ID: agm010699043 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
KTm2Ti2Se2O5
Alex-ID
agm010699043
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
213.83
ų
Cell a
3.7606
Å
Cell b
3.7606
Å
Cell c
15.1200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTm2Ti2Se2O5
K
1.00 · 8.3%
Tm
2.00 · 16.7%
Ti
2.00 · 16.7%
Se
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-3.0155
eV/atom
Corrected total energy
-93.7931
eV
Raw total energy
-90.2816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
3.6045
Total magnetisation
0.9832
μB

Additional Information

Prototype ID

AB2C2D2E5_0_spg123

Decomposition

Tm2TiO5 Tm2Ti2O7 K6Ti2Se6O K(Ti3Se4)3 Tm2SeO2

Computed at

2024-05-10 09:13:40.340937

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: agm010699043).

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 agm010699043
data_agm010699043
_cell_length_a     3.76056
_cell_length_b     3.76056
_cell_length_c     15.12003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.82516
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.75049 1.00000
  Tm2 Tm 0.50000 0.50000 0.24951 1.00000
  Ti1 Ti 0.00000 0.00000 0.87972 1.00000
  Ti2 Ti 0.00000 0.00000 0.12028 1.00000
  Se1 Se 0.00000 0.00000 0.34782 1.00000
  Se2 Se 0.00000 0.00000 0.65218 1.00000
  O1 O 0.50000 0.00000 0.83591 1.00000
  O2 O 0.00000 0.50000 0.83591 1.00000
  O3 O 0.00000 0.50000 0.16409 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.50000 0.00000 0.16409 1.00000
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