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Ba2TiCrS6

Alexandria ALEX

Alex-ID: agm004965629 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2TiCrS6
Alex-ID
agm004965629
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
452.04
ų
Cell a
6.7977
Å
Cell b
6.7977
Å
Cell c
11.9585
Å
α angle
73.49
°
β angle
73.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TiCrS6
Ba
4.00 · 20.0%
Ti
2.00 · 10.0%
Cr
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-1.7746
eV/atom
Corrected total energy
-127.7484
eV
Raw total energy
-119.7868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.0704
Total magnetisation
4.4076
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Ba2TiS4 CrS2

Computed at

2022-08-03 02:45:25.224249

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: agm004965629).

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 agm004965629
data_agm004965629
_cell_length_a     6.79767
_cell_length_b     6.79767
_cell_length_c     11.95852
_cell_angle_alpha  73.48786
_cell_angle_beta   73.48786
_cell_angle_gamma  60.00000
_cell_volume       452.04480
_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 0.87766 0.87766 0.36701 1.00000
  Ba2 Ba 0.12234 0.12234 0.63299 1.00000
  Ba3 Ba 0.70775 0.70775 0.87675 1.00000
  Ba4 Ba 0.29225 0.29225 0.12325 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.58624 0.58624 0.24128 1.00000
  Cr2 Cr 0.41376 0.41376 0.75872 1.00000
  S1 S 0.86797 0.38223 0.36757 1.00000
  S2 S 0.38223 0.86797 0.36757 1.00000
  S3 S 0.38223 0.38223 0.36757 1.00000
  S4 S 0.13203 0.61777 0.63243 1.00000
  S5 S 0.61777 0.13203 0.63243 1.00000
  S6 S 0.61777 0.61777 0.63243 1.00000
  S7 S 0.70693 0.20821 0.87664 1.00000
  S8 S 0.20821 0.70693 0.87664 1.00000
  S9 S 0.20821 0.20821 0.87664 1.00000
  S10 S 0.29307 0.79179 0.12336 1.00000
  S11 S 0.79179 0.29307 0.12336 1.00000
  S12 S 0.79179 0.79179 0.12336 1.00000
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