Navigation

HEAS Data Platform · Materials Science Database

BaSn2TeS

Alexandria ALEX

Alex-ID: agm001556757 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaSn2TeS
Alex-ID
agm001556757
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.93
ų
Cell a
5.3901
Å
Cell b
6.0898
Å
Cell c
5.3901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSn2TeS
S
1.00 · 20.0%
Te
1.00 · 20.0%
Ba
1.00 · 20.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4917
eV/atom
Formation energy
-0.5889
eV/atom
Corrected total energy
-20.1420
eV
Raw total energy
-19.4786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
2.9062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

SnTe BaS Sn

Computed at

2016-11-28 18:56:02

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: agm001556757).

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 agm001556757
data_agm001556757
_cell_length_a     5.39013
_cell_length_b     6.08981
_cell_length_c     5.39013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.93048
_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
  S1 S 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
Get direct link