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HEAS Data Platform · Materials Science Database

BaCaSn3S6O

Alexandria ALEX

Alex-ID: agm010954895 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
BaCaSn3S6O
Alex-ID
agm010954895
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
666.62
ų
Cell a
9.8266
Å
Cell b
6.6694
Å
Cell c
10.2731
Å
α angle
81.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaSn3S6O
Ba
2.00 · 8.3%
Ca
2.00 · 8.3%
Sn
6.00 · 25.0%
S
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-1.4776
eV/atom
Corrected total energy
-126.7752
eV
Raw total energy
-117.4091
eV

Electronic Structure

Indirect band gap
1.1210
eV
Direct band gap
1.2891
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_58_spg4

Decomposition

Ba6Sn7S20 Ca2SnS4 SnS CaS BaSO4

Computed at

2024-04-23 17:39:03.759187

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: agm010954895).

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 agm010954895
data_agm010954895
_cell_length_a     9.82664
_cell_length_b     6.66936
_cell_length_c     10.27306
_cell_angle_alpha  81.94055
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       666.61980
_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 0.34000 0.51008 0.89765 1.00000
  Ba2 Ba 0.84000 0.48992 0.10235 1.00000
  Ca1 Ca 0.64458 0.52426 0.60459 1.00000
  Ca2 Ca 0.14458 0.47574 0.39541 1.00000
  Sn1 Sn 0.46016 0.97998 0.29461 1.00000
  Sn2 Sn 0.96016 0.02002 0.70539 1.00000
  Sn3 Sn 0.13437 0.90864 0.11067 1.00000
  Sn4 Sn 0.63437 0.09136 0.88933 1.00000
  Sn5 Sn 0.87997 0.87347 0.37674 1.00000
  Sn6 Sn 0.37997 0.12653 0.62326 1.00000
  S1 S 0.14774 0.25706 0.12965 1.00000
  S2 S 0.64774 0.74294 0.87035 1.00000
  S3 S 0.88854 0.22353 0.39980 1.00000
  S4 S 0.38854 0.77647 0.60020 1.00000
  S5 S 0.16887 0.27690 0.68307 1.00000
  S6 S 0.66887 0.72310 0.31693 1.00000
  S7 S 0.82854 0.30217 0.82395 1.00000
  S8 S 0.32854 0.69783 0.17605 1.00000
  S9 S 0.05846 0.77485 0.91746 1.00000
  S10 S 0.55846 0.22515 0.08254 1.00000
  S11 S 0.94037 0.63839 0.56377 1.00000
  S12 S 0.44037 0.36161 0.43623 1.00000
  O1 O 0.50867 0.25217 0.75047 1.00000
  O2 O 0.00867 0.74783 0.24953 1.00000
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