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Cs2UTiSe5

Alexandria ALEX

Alex-ID: agm005149849 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2UTiSe5
Alex-ID
agm005149849
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
679.81
ų
Cell a
4.3442
Å
Cell b
10.5252
Å
Cell c
15.1948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UTiSe5
Cs
4.00 · 22.2%
U
2.00 · 11.1%
Ti
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-1.1818
eV/atom
Corrected total energy
-97.9704
eV
Raw total energy
-97.9704
eV

Electronic Structure

Indirect band gap
0.1127
eV
Direct band gap
0.1324
eV
DOS at Fermi level
12.6079
Total magnetisation
4.0016
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

CsU2Se5 Cs(USe2)2 Cs2TiSe3 Cs(TiSe2)4

Computed at

2023-01-19 15:57:12.680427

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: agm005149849).

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 agm005149849
data_agm005149849
_cell_length_a     4.34422
_cell_length_b     10.52522
_cell_length_c     15.19480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.90981
_cell_volume       679.80916
_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
  Cs1 Cs 0.87172 0.74345 0.82919 1.00000
  Cs2 Cs 0.12952 0.25903 0.68502 1.00000
  Cs3 Cs 0.12828 0.25655 0.32919 1.00000
  Cs4 Cs 0.87048 0.74097 0.18502 1.00000
  U1 U 0.80333 0.60665 0.52441 1.00000
  U2 U 0.19667 0.39335 0.02441 1.00000
  Ti1 Ti 0.56853 0.13706 0.93157 1.00000
  Ti2 Ti 0.43147 0.86294 0.43157 1.00000
  Se1 Se 0.32300 0.64601 0.00646 1.00000
  Se2 Se 0.68492 0.36984 0.89447 1.00000
  Se3 Se 0.51305 0.02609 0.80072 1.00000
  Se4 Se 0.30995 0.61989 0.64070 1.00000
  Se5 Se 0.94697 0.89395 0.51144 1.00000
  Se6 Se 0.67700 0.35399 0.50646 1.00000
  Se7 Se 0.31508 0.63016 0.39447 1.00000
  Se8 Se 0.48695 0.97391 0.30072 1.00000
  Se9 Se 0.69005 0.38011 0.14070 1.00000
  Se10 Se 0.05303 0.10605 0.01144 1.00000
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