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Ba6Se2SI3

Alexandria ALEX

Alex-ID: agm004635672 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Se2SI3
Alex-ID
agm004635672
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
474.98
ų
Cell a
8.1779
Å
Cell b
8.1779
Å
Cell c
8.6402
Å
α angle
99.08
°
β angle
99.08
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Se2SI3
Ba
6.00 · 50.0%
Se
2.00 · 16.7%
S
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.7680
eV/atom
Corrected total energy
-48.5119
eV
Raw total energy
-47.8485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1298
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ba2SeI Ba2SI

Computed at

2022-06-30 05:49:55.436799

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: agm004635672).

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 agm004635672
data_agm004635672
_cell_length_a     8.17786
_cell_length_b     8.17786
_cell_length_c     8.64017
_cell_angle_alpha  99.07862
_cell_angle_beta   99.07862
_cell_angle_gamma  119.97636
_cell_volume       474.97764
_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 0.93049 0.60403 0.79081 1.00000
  Ba2 Ba 0.74427 0.74427 0.21086 1.00000
  Ba3 Ba 0.06951 0.39597 0.20919 1.00000
  Ba4 Ba 0.60403 0.93049 0.79081 1.00000
  Ba5 Ba 0.25573 0.25573 0.78914 1.00000
  Ba6 Ba 0.39597 0.06951 0.20919 1.00000
  Se1 Se 0.33374 0.66626 0.00000 1.00000
  Se2 Se 0.66626 0.33374 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16931 0.83069 0.50000 1.00000
  I2 I 0.83069 0.16931 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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