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KBa3In5(S5Cl)2

Alexandria ALEX

Alex-ID: agm010852036 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KBa3In5(S5Cl)2
Alex-ID
agm010852036
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
608.58
ų
Cell a
8.6914
Å
Cell b
8.7888
Å
Cell c
9.9301
Å
α angle
115.92
°
β angle
113.94
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa3In5(S5Cl)2
K
1.00 · 4.8%
Ba
3.00 · 14.3%
In
5.00 · 23.8%
S
10.00 · 47.6%
Cl
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-1.5945
eV/atom
Corrected total energy
-97.9858
eV
Raw total energy
-91.3512
eV

Electronic Structure

Indirect band gap
2.2453
eV
Direct band gap
2.2600
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5E10_2_spg1

Decomposition

KCl Ba(InS2)2 BaCl2

Computed at

2025-03-24 12:03:01

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: agm010852036).

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 agm010852036
data_agm010852036
_cell_length_a     8.69142
_cell_length_b     8.78883
_cell_length_c     9.93005
_cell_angle_alpha  115.91660
_cell_angle_beta   113.93557
_cell_angle_gamma  90.10677
_cell_volume       608.58258
_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
  K1 K 0.49963 0.10838 0.77533 1.00000
  Ba1 Ba 0.25335 0.65460 0.77752 1.00000
  Ba2 Ba 0.89346 0.71395 0.21469 1.00000
  Ba3 Ba 0.35677 0.45951 0.22466 1.00000
  In1 In 0.93142 0.13104 0.65863 1.00000
  In2 In 0.73989 0.53933 0.68533 1.00000
  In3 In 0.85165 0.27007 0.32415 1.00000
  In4 In 0.46422 0.07095 0.34048 1.00000
  In5 In 0.99238 0.00028 0.99935 1.00000
  S1 S 0.64662 0.92849 0.49083 1.00000
  S2 S 0.84968 0.57636 0.50149 1.00000
  S3 S 0.04823 0.12606 0.46607 1.00000
  S4 S 0.44196 0.36432 0.53105 1.00000
  S5 S 0.97676 0.44351 0.85415 1.00000
  S6 S 0.54370 0.12340 0.14763 1.00000
  S7 S 0.14305 0.03472 0.84556 1.00000
  S8 S 0.71110 0.81169 0.89311 1.00000
  S9 S 0.95804 0.30192 0.13806 1.00000
  S10 S 0.19137 0.84943 0.13674 1.00000
  Cl1 Cl 0.50553 0.50935 0.00480 1.00000
  Cl2 Cl 0.25119 0.73267 0.49038 1.00000
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