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U(TiSe3)2

Alexandria ALEX

Alex-ID: agm005755455 · Space group: C2/m (#12)

Basic Information

Formula
U(TiSe3)2
Alex-ID
agm005755455
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.38
ų
Cell a
3.7335
Å
Cell b
8.0950
Å
Cell c
8.8231
Å
α angle
109.23
°
β angle
102.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(TiSe3)2
U
1.00 · 11.1%
Ti
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-1.0921
eV/atom
Corrected total energy
-57.8509
eV
Raw total energy
-57.8509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.3002
Total magnetisation
2.0232
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

U8TiSe17 USe3 TiSe2

Computed at

2023-07-09 19:43:59.379254

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: agm005755455).

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 agm005755455
data_agm005755455
_cell_length_a     3.73349
_cell_length_b     8.09505
_cell_length_c     8.82308
_cell_angle_alpha  109.22961
_cell_angle_beta   102.21470
_cell_angle_gamma  90.00000
_cell_volume       245.37794
_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 0.00000 0.00000 1.00000
  Ti1 Ti 0.82594 0.64966 0.65189 1.00000
  Ti2 Ti 0.17406 0.35034 0.34811 1.00000
  Se1 Se 0.33077 0.88215 0.66154 1.00000
  Se2 Se 0.01192 0.26043 0.02385 1.00000
  Se3 Se 0.67192 0.57076 0.34385 1.00000
  Se4 Se 0.98808 0.73957 0.97615 1.00000
  Se5 Se 0.66923 0.11785 0.33846 1.00000
  Se6 Se 0.32808 0.42924 0.65615 1.00000
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