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BaLaIn3S6O

Alexandria ALEX

Alex-ID: agm010955348 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
BaLaIn3S6O
Alex-ID
agm010955348
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
651.06
ų
Cell a
6.4896
Å
Cell b
9.9754
Å
Cell c
10.0586
Å
α angle
90.00
°
β angle
90.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaIn3S6O
Ba
2.00 · 8.3%
La
2.00 · 8.3%
In
6.00 · 25.0%
S
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-1.7196
eV/atom
Corrected total energy
-131.0336
eV
Raw total energy
-121.6674
eV

Electronic Structure

Indirect band gap
2.0759
eV
Direct band gap
2.0759
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_13_spg4

Decomposition

Ba(InS2)2 La2SO2 In2S3

Computed at

2025-01-29 04:58:48

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: agm010955348).

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 agm010955348
data_agm010955348
_cell_length_a     6.48956
_cell_length_b     9.97544
_cell_length_c     10.05857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.97890
_cell_angle_gamma  90.00000
_cell_volume       651.05879
_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 0.50366 0.66506 0.40074 1.00000
  Ba2 Ba 0.49634 0.16506 0.59926 1.00000
  La1 La 0.52254 0.35611 0.09804 1.00000
  La2 La 0.47746 0.85611 0.90196 1.00000
  In1 In 0.00072 0.49966 0.75036 1.00000
  In2 In 0.99928 0.99966 0.24964 1.00000
  In3 In 0.05818 0.86540 0.63813 1.00000
  In4 In 0.94182 0.36540 0.36187 1.00000
  In5 In 0.06443 0.12599 0.90075 1.00000
  In6 In 0.93557 0.62599 0.09925 1.00000
  S1 S 0.68900 0.86957 0.64208 1.00000
  S2 S 0.31100 0.36957 0.35792 1.00000
  S3 S 0.69304 0.13619 0.90636 1.00000
  S4 S 0.30696 0.63619 0.09364 1.00000
  S5 S 0.74783 0.83028 0.16780 1.00000
  S6 S 0.25217 0.33028 0.83220 1.00000
  S7 S 0.73267 0.16510 0.30598 1.00000
  S8 S 0.26733 0.66510 0.69402 1.00000
  S9 S 0.23487 0.93921 0.43494 1.00000
  S10 S 0.76513 0.43921 0.56506 1.00000
  S11 S 0.27900 0.06729 0.09880 1.00000
  S12 S 0.72100 0.56729 0.90120 1.00000
  O1 O 0.77336 0.47941 0.21417 1.00000
  O2 O 0.22664 0.97941 0.78583 1.00000
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