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HEAS Data Platform · Materials Science Database

Ba3AlSn3

Alexandria ALEX

Alex-ID: agm005936745 · Space group: C2/m (#12)

Basic Information

Formula
Ba3AlSn3
Alex-ID
agm005936745
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
507.55
ų
Cell a
5.1235
Å
Cell b
6.9531
Å
Cell c
15.5606
Å
α angle
83.65
°
β angle
80.52
°
γ angle
68.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3AlSn3
Ba
6.00 · 42.9%
Al
2.00 · 14.3%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.5836
eV/atom
Corrected total energy
-51.2154
eV
Raw total energy
-51.2154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
5.6827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

BaAl4 Ba3Sn5 BaSn

Computed at

2023-08-04 16:32:59.324746

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: agm005936745).

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 agm005936745
data_agm005936745
_cell_length_a     5.12349
_cell_length_b     6.95313
_cell_length_c     15.56056
_cell_angle_alpha  83.64628
_cell_angle_beta   80.52422
_cell_angle_gamma  68.38114
_cell_volume       507.55095
_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 0.52115 0.34581 0.61188 1.00000
  Ba2 Ba 0.47885 0.65419 0.38812 1.00000
  Ba3 Ba 0.26302 0.24178 0.23218 1.00000
  Ba4 Ba 0.73698 0.75822 0.76782 1.00000
  Ba5 Ba 0.39695 0.28499 0.92111 1.00000
  Ba6 Ba 0.60305 0.71501 0.07889 1.00000
  Al1 Al 0.77723 0.05269 0.39284 1.00000
  Al2 Al 0.22277 0.94731 0.60716 1.00000
  Sn1 Sn 0.83119 0.79090 0.54673 1.00000
  Sn2 Sn 0.16881 0.20910 0.45327 1.00000
  Sn3 Sn 0.10490 0.86747 0.92272 1.00000
  Sn4 Sn 0.89510 0.13253 0.07728 1.00000
  Sn5 Sn 0.96734 0.83031 0.23501 1.00000
  Sn6 Sn 0.03266 0.16969 0.76499 1.00000
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