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BaNa2SnS4

Alexandria ALEX

Alex-ID: agm004774009 · Space group: Imma (#74)

Basic Information

Formula
BaNa2SnS4
Alex-ID
agm004774009
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
413.08
ų
Cell a
8.4181
Å
Cell b
8.4181
Å
Cell c
8.4605
Å
α angle
120.18
°
β angle
120.18
°
γ angle
92.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2SnS4
Ba
2.00 · 12.5%
Na
4.00 · 25.0%
Sn
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
-1.3602
eV/atom
Corrected total energy
-71.9098
eV
Raw total energy
-66.6021
eV

Electronic Structure

Indirect band gap
0.2145
eV
Direct band gap
0.2145
eV
DOS at Fermi level
0.3214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_433_spg74

Decomposition

BaNa2SnS4

Computed at

2023-01-26 09:54:13.573137

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: agm004774009).

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 agm004774009
data_agm004774009
_cell_length_a     8.41813
_cell_length_b     8.41813
_cell_length_c     8.46053
_cell_angle_alpha  120.18073
_cell_angle_beta   120.18075
_cell_angle_gamma  92.09758
_cell_volume       413.07798
_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 0.00000 0.50000 0.00001 1.00000
  Ba2 Ba 1.00000 0.50000 0.49999 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.99999 0.00000 1.00000 1.00000
  S1 S 0.22687 0.81043 0.01869 1.00000
  S2 S 0.68957 0.27313 0.48131 1.00000
  S3 S 0.31043 0.72686 0.51869 1.00000
  S4 S 0.77315 0.18957 0.98131 1.00000
  S5 S 0.74448 0.75617 0.97522 1.00000
  S6 S 0.74383 0.75552 0.52478 1.00000
  S7 S 0.25617 0.24449 0.47522 1.00000
  S8 S 0.25551 0.24383 0.02478 1.00000
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