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Ba2LaSnSe4

Alexandria ALEX

Alex-ID: agm004869331 · Space group: Imma (#74)

Basic Information

Formula
Ba2LaSnSe4
Alex-ID
agm004869331
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
518.60
ų
Cell a
9.0183
Å
Cell b
9.0183
Å
Cell c
8.9514
Å
α angle
119.75
°
β angle
119.75
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LaSnSe4
Ba
4.00 · 25.0%
La
2.00 · 12.5%
Sn
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-1.5758
eV/atom
Corrected total energy
-78.6887
eV
Raw total energy
-78.6887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.1620
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

BaSnSe2 Ba(LaSe2)2 BaSe Sn

Computed at

2022-07-20 18:50:53.054639

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: agm004869331).

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 agm004869331
data_agm004869331
_cell_length_a     9.01826
_cell_length_b     9.01826
_cell_length_c     8.95136
_cell_angle_alpha  119.75487
_cell_angle_beta   119.75491
_cell_angle_gamma  89.99172
_cell_volume       518.60493
_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
  La1 La 0.00000 0.50000 0.00001 1.00000
  La2 La 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 0.22474 0.74053 0.98257 1.00000
  Se2 Se 0.75946 0.27526 0.51743 1.00000
  Se3 Se 0.24054 0.72473 0.48257 1.00000
  Se4 Se 0.77528 0.25947 0.01743 1.00000
  Se5 Se 0.76021 0.73986 0.98427 1.00000
  Se6 Se 0.76014 0.73980 0.51573 1.00000
  Se7 Se 0.23986 0.26021 0.48427 1.00000
  Se8 Se 0.23979 0.26014 0.01573 1.00000
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