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Ba2TlSnSe4

Alexandria ALEX

Alex-ID: agm004858005 · Space group: Imma (#74)

Basic Information

Formula
Ba2TlSnSe4
Alex-ID
agm004858005
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
530.51
ų
Cell a
9.0892
Å
Cell b
9.0892
Å
Cell c
9.1328
Å
α angle
120.16
°
β angle
120.16
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TlSnSe4
Ba
4.00 · 25.0%
Tl
2.00 · 12.5%
Sn
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-1.1032
eV/atom
Corrected total energy
-66.0049
eV
Raw total energy
-66.0049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ba6Sn6Se13 Ba2SnSe4 Ba(TlSe)2 BaSe

Computed at

2022-07-20 18:35:59.478931

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: agm004858005).

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 agm004858005
data_agm004858005
_cell_length_a     9.08924
_cell_length_b     9.08924
_cell_length_c     9.13280
_cell_angle_alpha  120.15518
_cell_angle_beta   120.15526
_cell_angle_gamma  90.10225
_cell_volume       530.51377
_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 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 1.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00001 1.00000
  Tl2 Tl 1.00000 0.50000 0.49999 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.23385 0.74946 0.99172 1.00000
  Se2 Se 0.75054 0.26616 0.50828 1.00000
  Se3 Se 0.24946 0.73383 0.49172 1.00000
  Se4 Se 0.76617 0.25054 0.00828 1.00000
  Se5 Se 0.75291 0.74707 0.98640 1.00000
  Se6 Se 0.75293 0.74709 0.51360 1.00000
  Se7 Se 0.24707 0.25292 0.48640 1.00000
  Se8 Se 0.24708 0.25293 0.01360 1.00000
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