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Ba2TiGaS5

Alexandria ALEX

Alex-ID: agm005149879 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2TiGaS5
Alex-ID
agm005149879
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
453.06
ų
Cell a
3.9692
Å
Cell b
9.2361
Å
Cell c
12.6542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TiGaS5
Ba
4.00 · 22.2%
Ti
2.00 · 11.1%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-1.8602
eV/atom
Corrected total energy
-104.2970
eV
Raw total energy
-97.6624
eV

Electronic Structure

Indirect band gap
0.0596
eV
Direct band gap
0.1235
eV
DOS at Fermi level
5.5597
Total magnetisation
1.9946
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Ba3(GaS3)2 Ba2TiS4 Ba(GaS2)2 Ba(Ti3S4)4

Computed at

2023-01-19 13:52:52.583534

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: agm005149879).

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 agm005149879
data_agm005149879
_cell_length_a     3.96918
_cell_length_b     9.23612
_cell_length_c     12.65417
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.40805
_cell_volume       453.06379
_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 0.86707 0.73413 0.80973 1.00000
  Ba2 Ba 0.12382 0.24765 0.69057 1.00000
  Ba3 Ba 0.13293 0.26587 0.30973 1.00000
  Ba4 Ba 0.87618 0.75235 0.19057 1.00000
  Ti1 Ti 0.78731 0.57461 0.52370 1.00000
  Ti2 Ti 0.21269 0.42539 0.02370 1.00000
  Ga1 Ga 0.56555 0.13111 0.93854 1.00000
  Ga2 Ga 0.43445 0.86889 0.43854 1.00000
  S1 S 0.34213 0.68425 0.00402 1.00000
  S2 S 0.69001 0.38002 0.88624 1.00000
  S3 S 0.50229 0.00457 0.78584 1.00000
  S4 S 0.29501 0.59001 0.64495 1.00000
  S5 S 0.94026 0.88051 0.54036 1.00000
  S6 S 0.65787 0.31575 0.50402 1.00000
  S7 S 0.30999 0.61998 0.38624 1.00000
  S8 S 0.49771 0.99543 0.28584 1.00000
  S9 S 0.70499 0.40999 0.14495 1.00000
  S10 S 0.05974 0.11949 0.04036 1.00000
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