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BaLaSn

Alexandria ALEX

Alex-ID: agm005644209 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
BaLaSn
Alex-ID
agm005644209
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
241.79
ų
Cell a
5.0860
Å
Cell b
5.0860
Å
Cell c
10.0152
Å
α angle
104.71
°
β angle
104.71
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaSn
Ba
2.00 · 33.3%
La
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.5906
eV/atom
Corrected total energy
-25.2495
eV
Raw total energy
-25.2495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.5478
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ba2Sn La3Sn La5Sn3

Computed at

2023-06-19 12:31:01.292047

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: agm005644209).

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 agm005644209
data_agm005644209
_cell_length_a     5.08605
_cell_length_b     5.08605
_cell_length_c     10.01522
_cell_angle_alpha  104.71121
_cell_angle_beta   104.71121
_cell_angle_gamma  89.99293
_cell_volume       241.79067
_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 0.32039 0.32039 0.64077 1.00000
  Ba2 Ba 0.67961 0.67961 0.35923 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.87833 0.87833 0.75666 1.00000
  Sn2 Sn 0.12167 0.12167 0.24334 1.00000
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