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U2TiSe6

Alexandria ALEX

Alex-ID: agm003484809 · Space group: P4_2/mnm (#136)

Basic Information

Formula
U2TiSe6
Alex-ID
agm003484809
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
509.44
ų
Cell a
6.5207
Å
Cell b
6.5207
Å
Cell c
11.9812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TiSe6
U
4.00 · 22.2%
Ti
2.00 · 11.1%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.9718
eV/atom
Corrected total energy
-120.3223
eV
Raw total energy
-120.3223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.0498
Total magnetisation
7.9980
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

U8TiSe17 USe3 TiSe2

Computed at

2022-03-12 03:19:53.418089

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: agm003484809).

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 agm003484809
data_agm003484809
_cell_length_a     6.52071
_cell_length_b     6.52071
_cell_length_c     11.98119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.43604
_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
  U1 U 0.50000 0.50000 0.32813 1.00000
  U2 U 0.50000 0.50000 0.67187 1.00000
  U3 U 0.00000 0.00000 0.17187 1.00000
  U4 U 0.00000 0.00000 0.82813 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.69511 0.69511 0.15128 1.00000
  Se2 Se 0.69511 0.69511 0.84872 1.00000
  Se3 Se 0.70579 0.70579 0.50000 1.00000
  Se4 Se 0.79421 0.20579 0.00000 1.00000
  Se5 Se 0.80489 0.19511 0.34872 1.00000
  Se6 Se 0.80489 0.19511 0.65128 1.00000
  Se7 Se 0.19511 0.80489 0.34872 1.00000
  Se8 Se 0.19511 0.80489 0.65128 1.00000
  Se9 Se 0.20579 0.79421 0.00000 1.00000
  Se10 Se 0.29421 0.29421 0.50000 1.00000
  Se11 Se 0.30489 0.30489 0.15128 1.00000
  Se12 Se 0.30489 0.30489 0.84872 1.00000
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