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U2Ti2Se5

Alexandria ALEX

Alex-ID: agm003316631 · Space group: C2/m (#12)

Basic Information

Formula
U2Ti2Se5
Alex-ID
agm003316631
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.21
ų
Cell a
4.8731
Å
Cell b
7.1151
Å
Cell c
7.1793
Å
α angle
115.34
°
β angle
90.00
°
γ angle
110.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ti2Se5
U
2.00 · 22.2%
Ti
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2172
eV/atom
Formation energy
-0.9403
eV/atom
Corrected total energy
-64.2823
eV
Raw total energy
-64.2823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
16.2994
Total magnetisation
5.5259
μB

Additional Information

Prototype ID

A2B2C5_214_spg12

Decomposition

TiSe U2Se3

Computed at

2022-01-22 04:10:15.891605

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: agm003316631).

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 agm003316631
data_agm003316631
_cell_length_a     4.87306
_cell_length_b     7.11514
_cell_length_c     7.17928
_cell_angle_alpha  115.33610
_cell_angle_beta   90.00000
_cell_angle_gamma  110.02577
_cell_volume       208.20658
_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 0.38592 0.77184 0.73934 1.00000
  U2 U 0.61408 0.22816 0.26066 1.00000
  Ti1 Ti 0.17145 0.34289 0.90359 1.00000
  Ti2 Ti 0.82855 0.65711 0.09641 1.00000
  Se1 Se 0.37774 0.75549 0.15111 1.00000
  Se2 Se 0.62226 0.24451 0.84889 1.00000
  Se3 Se 0.14724 0.29448 0.52841 1.00000
  Se4 Se 0.85276 0.70552 0.47159 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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