Navigation

HEAS Data Platform · Materials Science Database

BaSnTe2

Alexandria ALEX

Alex-ID: agm069502389 · Space group: P2_1/m (#11)

Basic Information

Formula
BaSnTe2
Alex-ID
agm069502389
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
297.63
ų
Cell a
6.8769
Å
Cell b
4.8661
Å
Cell c
9.3980
Å
α angle
90.00
°
β angle
108.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSnTe2
Ba
2.00 · 25.0%
Sn
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.9981
eV/atom
Corrected total energy
-32.4023
eV
Raw total energy
-32.4023
eV

Electronic Structure

Indirect band gap
1.3249
eV
Direct band gap
1.5331
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

SnTe BaTe

Computed at

2024-10-28 16:55:00

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: agm069502389).

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 agm069502389
data_agm069502389
_cell_length_a     6.87691
_cell_length_b     4.86606
_cell_length_c     9.39802
_cell_angle_alpha  90.00000
_cell_angle_beta   108.84510
_cell_angle_gamma  90.00000
_cell_volume       297.63246
_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 0.17297 0.25000 0.80632 1.00000
  Ba2 Ba 0.82703 0.75000 0.19368 1.00000
  Sn1 Sn 0.70279 0.75000 0.68407 1.00000
  Sn2 Sn 0.29721 0.25000 0.31593 1.00000
  Te1 Te 0.26082 0.75000 0.55751 1.00000
  Te2 Te 0.73918 0.25000 0.44249 1.00000
  Te3 Te 0.71074 0.25000 0.90600 1.00000
  Te4 Te 0.28926 0.75000 0.09400 1.00000
Get direct link