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Ba2Sn2Te7

Alexandria ALEX

Alex-ID: agm008259182 · Space group: Imm2 (#44)

Basic Information

Formula
Ba2Sn2Te7
Alex-ID
agm008259182
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
432.86
ų
Cell a
9.2471
Å
Cell b
9.2471
Å
Cell c
9.2471
Å
α angle
142.07
°
β angle
113.98
°
γ angle
78.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn2Te7
Ba
2.00 · 18.2%
Sn
2.00 · 18.2%
Te
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.6440
eV/atom
Corrected total energy
-40.9272
eV
Raw total energy
-40.9272
eV

Electronic Structure

Indirect band gap
0.5094
eV
Direct band gap
0.8302
eV
DOS at Fermi level
-0.0087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_275_spg12

Decomposition

Ba2SnTe5 SnTe Te

Computed at

2024-03-18 08:08:35.543918

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: agm008259182).

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 agm008259182
data_agm008259182
_cell_length_a     9.24705
_cell_length_b     9.24705
_cell_length_c     9.24705
_cell_angle_alpha  142.07255
_cell_angle_beta   113.97957
_cell_angle_gamma  78.74357
_cell_volume       432.85839
_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 0.23276 0.78774 0.44502 1.00000
  Ba2 Ba 0.65729 0.21226 0.44502 1.00000
  Sn1 Sn 0.51748 0.50000 0.01748 1.00000
  Sn2 Sn 0.11458 0.00000 0.11458 1.00000
  Te1 Te 0.83560 0.72192 0.11369 1.00000
  Te2 Te 0.33336 0.59928 0.73407 1.00000
  Te3 Te 0.62721 0.00000 0.62721 1.00000
  Te4 Te 0.75545 0.85481 0.90064 1.00000
  Te5 Te 0.04584 0.14519 0.90064 1.00000
  Te6 Te 0.39177 0.27808 0.11369 1.00000
  Te7 Te 0.13479 0.40072 0.73407 1.00000
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