Navigation

HEAS Data Platform · Materials Science Database

Ba2UTiS6

Alexandria ALEX

Alex-ID: agm013299526 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2UTiS6
Alex-ID
agm013299526
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
504.01
ų
Cell a
7.0796
Å
Cell b
7.1005
Å
Cell c
12.2552
Å
α angle
90.00
°
β angle
125.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2UTiS6
Ba
4.00 · 20.0%
U
2.00 · 10.0%
Ti
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-2.0921
eV/atom
Corrected total energy
-137.4278
eV
Raw total energy
-129.4662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
17.9871
Total magnetisation
4.0086
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Ba5(US4)3 Ba2TiS4 Ti3S4 Ba(TiS2)4

Computed at

2025-01-03 19:09:11

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: agm013299526).

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 agm013299526
data_agm013299526
_cell_length_a     7.07960
_cell_length_b     7.10046
_cell_length_c     12.25524
_cell_angle_alpha  90.00000
_cell_angle_beta   125.10259
_cell_angle_gamma  90.00000
_cell_volume       504.00660
_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
  Ba1 Ba 0.24212 0.53395 0.24884 1.00000
  Ba2 Ba 0.24212 0.96605 0.74884 1.00000
  Ba3 Ba 0.75788 0.46605 0.75116 1.00000
  Ba4 Ba 0.75788 0.03395 0.25116 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  S1 S 0.18571 0.77211 0.47245 1.00000
  S2 S 0.18571 0.72789 0.97245 1.00000
  S3 S 0.81429 0.22789 0.52755 1.00000
  S4 S 0.81429 0.27211 0.02755 1.00000
  S5 S 0.75615 0.78660 0.02742 1.00000
  S6 S 0.75615 0.71340 0.52742 1.00000
  S7 S 0.24385 0.21340 0.97258 1.00000
  S8 S 0.24385 0.28660 0.47258 1.00000
  S9 S 0.29461 0.99676 0.24242 1.00000
  S10 S 0.29461 0.50324 0.74242 1.00000
  S11 S 0.70539 0.00324 0.75758 1.00000
  S12 S 0.70539 0.49676 0.25758 1.00000
Get direct link