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La2SnBr

Alexandria ALEX

Alex-ID: agm002804698 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
La2SnBr
Alex-ID
agm002804698
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
331.40
ų
Cell a
6.2342
Å
Cell b
6.2342
Å
Cell c
9.5990
Å
α angle
71.05
°
β angle
71.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SnBr
Sn
2.00 · 25.0%
Br
2.00 · 25.0%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5821
eV/atom
Formation energy
-0.6069
eV/atom
Corrected total energy
-35.9162
eV
Raw total energy
-35.9162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2217
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

La3SnBr3 La5Sn3Br

Computed at

2023-03-24 16:05:03.519853

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: agm002804698).

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 agm002804698
data_agm002804698
_cell_length_a     6.23421
_cell_length_b     6.23421
_cell_length_c     9.59897
_cell_angle_alpha  71.05058
_cell_angle_beta   71.05058
_cell_angle_gamma  90.00000
_cell_volume       331.39994
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  La1 La 0.61425 0.12500 0.25000 1.00000
  La2 La 0.13575 0.62500 0.25000 1.00000
  La3 La 0.37500 0.38575 0.75000 1.00000
  La4 La 0.87500 0.86425 0.75000 1.00000
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