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Ba2TbSnS4Cl3

Alexandria ALEX

Alex-ID: agm011192245 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2TbSnS4Cl3
Alex-ID
agm011192245
Elements
5
Sites
22
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
633.97
ų
Cell a
10.2856
Å
Cell b
10.2856
Å
Cell c
6.6798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TbSnS4Cl3
Ba
4.00 · 18.2%
Tb
2.00 · 9.1%
Sn
2.00 · 9.1%
S
8.00 · 36.4%
Cl
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-2.1947
eV/atom
Corrected total energy
-113.7882
eV
Raw total energy
-108.4805
eV

Electronic Structure

Indirect band gap
2.3751
eV
Direct band gap
2.4908
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3E4_10_spg36

Decomposition

Ba(TbS2)2 SnS2 BaCl2

Computed at

2025-01-29 13:58:51

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: agm011192245).

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 agm011192245
data_agm011192245
_cell_length_a     10.28564
_cell_length_b     10.28564
_cell_length_c     6.67985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.22098
_cell_volume       633.96914
_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 0.62773 0.82005 0.92360 1.00000
  Ba2 Ba 0.17995 0.37227 0.92360 1.00000
  Ba3 Ba 0.37227 0.17995 0.42360 1.00000
  Ba4 Ba 0.82005 0.62773 0.42360 1.00000
  Tb1 Tb 0.18505 0.81495 0.91585 1.00000
  Tb2 Tb 0.81495 0.18505 0.41585 1.00000
  Sn1 Sn 0.67701 0.32299 0.99423 1.00000
  Sn2 Sn 0.32299 0.67701 0.49423 1.00000
  S1 S 0.68042 0.31958 0.63028 1.00000
  S2 S 0.31958 0.68042 0.13028 1.00000
  S3 S 0.08754 0.57767 0.65859 1.00000
  S4 S 0.42233 0.91246 0.65859 1.00000
  S5 S 0.45143 0.54857 0.62430 1.00000
  S6 S 0.91246 0.42233 0.15859 1.00000
  S7 S 0.57767 0.08754 0.15859 1.00000
  S8 S 0.54857 0.45143 0.12430 1.00000
  Cl1 Cl 0.24721 0.10095 0.86602 1.00000
  Cl2 Cl 0.89905 0.75279 0.86602 1.00000
  Cl3 Cl 0.87632 0.12368 0.78811 1.00000
  Cl4 Cl 0.75279 0.89905 0.36602 1.00000
  Cl5 Cl 0.10095 0.24721 0.36602 1.00000
  Cl6 Cl 0.12368 0.87632 0.28811 1.00000
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