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Ba7Si3

Alexandria ALEX

Alex-ID: agm007808155 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ba7Si3
Alex-ID
agm007808155
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
895.83
ų
Cell a
11.6529
Å
Cell b
11.6529
Å
Cell c
7.6177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Si3
Ba
14.00 · 70.0%
Si
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.2220
eV/atom
Corrected total energy
-63.8957
eV
Raw total energy
-63.8957
eV

Electronic Structure

Indirect band gap
0.0131
eV
Direct band gap
0.0945
eV
DOS at Fermi level
4.0875
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Ba2Si Ba

Computed at

2024-05-05 14:08:51.889906

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: agm007808155).

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 agm007808155
data_agm007808155
_cell_length_a     11.65294
_cell_length_b     11.65294
_cell_length_c     7.61772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       895.83189
_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 0.66667 0.33333 0.18082 1.00000
  Ba2 Ba 0.33333 0.66667 0.68082 1.00000
  Ba3 Ba 0.26540 0.13270 0.93571 1.00000
  Ba4 Ba 0.86730 0.73460 0.93571 1.00000
  Ba5 Ba 0.86730 0.13270 0.93571 1.00000
  Ba6 Ba 0.73460 0.86730 0.43571 1.00000
  Ba7 Ba 0.13270 0.26540 0.43571 1.00000
  Ba8 Ba 0.13270 0.86730 0.43571 1.00000
  Ba9 Ba 0.07928 0.53964 0.11138 1.00000
  Ba10 Ba 0.46036 0.92072 0.11138 1.00000
  Ba11 Ba 0.46036 0.53964 0.11138 1.00000
  Ba12 Ba 0.92072 0.46036 0.61138 1.00000
  Ba13 Ba 0.53964 0.07928 0.61138 1.00000
  Ba14 Ba 0.53964 0.46036 0.61138 1.00000
  Si1 Si 0.63173 0.81586 0.86198 1.00000
  Si2 Si 0.18414 0.36827 0.86198 1.00000
  Si3 Si 0.18414 0.81586 0.86198 1.00000
  Si4 Si 0.36827 0.18414 0.36198 1.00000
  Si5 Si 0.81586 0.63173 0.36198 1.00000
  Si6 Si 0.81586 0.18414 0.36198 1.00000
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