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Ba3SnBr

Alexandria ALEX

Alex-ID: agm003716635 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba3SnBr
Alex-ID
agm003716635
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
455.87
ų
Cell a
5.0032
Å
Cell b
9.9198
Å
Cell c
10.5634
Å
α angle
98.04
°
β angle
118.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SnBr
Ba
6.00 · 60.0%
Sn
2.00 · 20.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.9734
eV/atom
Corrected total energy
-32.6223
eV
Raw total energy
-32.6223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
4.4109
Total magnetisation
1.7565
μB

Additional Information

Prototype ID

ABC3_3705_spg11

Decomposition

Ba2Sn Ba BaBr2

Computed at

2022-04-15 13:09:42.303973

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: agm003716635).

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 agm003716635
data_agm003716635
_cell_length_a     5.00322
_cell_length_b     9.91979
_cell_length_c     10.56341
_cell_angle_alpha  98.03916
_cell_angle_beta   118.27126
_cell_angle_gamma  90.00247
_cell_volume       455.87340
_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 0.35275 0.37464 0.60280 1.00000
  Ba2 Ba 0.84994 0.29112 0.09997 1.00000
  Ba3 Ba 0.05732 0.96946 0.30736 1.00000
  Ba4 Ba 0.64725 0.62536 0.39720 1.00000
  Ba5 Ba 0.94268 0.03054 0.69264 1.00000
  Ba6 Ba 0.15006 0.70888 0.90003 1.00000
  Sn1 Sn 0.39304 0.76850 0.64303 1.00000
  Sn2 Sn 0.60696 0.23150 0.35697 1.00000
  Br1 Br 0.11655 0.36776 0.86658 1.00000
  Br2 Br 0.88345 0.63224 0.13342 1.00000
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