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U3TiS6

Alexandria ALEX

Alex-ID: agm005291469 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
U3TiS6
Alex-ID
agm005291469
Elements
3
Sites
20
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
399.15
ų
Cell a
3.6801
Å
Cell b
10.3817
Å
Cell c
10.4472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3TiS6
U
6.00 · 30.0%
Ti
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-1.7505
eV/atom
Corrected total energy
-168.0588
eV
Raw total energy
-160.0972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
29.8214
Total magnetisation
17.8446
μB

Additional Information

Prototype ID

AB3C6_125_spg26

Decomposition

U2S3 U8TiS17 Ti3S4

Computed at

2023-05-08 15:33:50.497764

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: agm005291469).

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 agm005291469
data_agm005291469
_cell_length_a     3.68012
_cell_length_b     10.38171
_cell_length_c     10.44724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.14713
_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 0.00000 0.31357 0.74471 1.00000
  U2 U 0.00000 0.81357 0.25529 1.00000
  U3 U 0.00000 0.48030 0.07360 1.00000
  U4 U 0.00000 0.98030 0.92640 1.00000
  U5 U 0.50000 0.51307 0.43898 1.00000
  U6 U 0.50000 0.01307 0.56102 1.00000
  Ti1 Ti 0.50000 0.68879 0.77773 1.00000
  Ti2 Ti 0.50000 0.18879 0.22227 1.00000
  S1 S 0.00000 0.72006 0.94809 1.00000
  S2 S 0.00000 0.22006 0.05191 1.00000
  S3 S 0.50000 0.27903 0.55447 1.00000
  S4 S 0.50000 0.77903 0.44553 1.00000
  S5 S 0.50000 0.62428 0.19561 1.00000
  S6 S 0.50000 0.12428 0.80439 1.00000
  S7 S 0.00000 0.36314 0.30587 1.00000
  S8 S 0.00000 0.86314 0.69413 1.00000
  S9 S 0.00000 0.56118 0.63338 1.00000
  S10 S 0.00000 0.06118 0.36662 1.00000
  S11 S 0.50000 0.45659 0.87989 1.00000
  S12 S 0.50000 0.95659 0.12011 1.00000
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