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Ba(Sr2Si)4

Alexandria ALEX

Alex-ID: agm097488985 · Space group: Pm (#6)

Basic Information

Formula
Ba(Sr2Si)4
Alex-ID
agm097488985
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
543.63
ų
Cell a
4.2533
Å
Cell b
13.3262
Å
Cell c
12.6557
Å
α angle
49.28
°
β angle
89.97
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Sr2Si)4
Ba
1.00 · 7.7%
Sr
8.00 · 61.5%
Si
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-0.1520
eV/atom
Corrected total energy
-39.1071
eV
Raw total energy
-39.1071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
9.3257
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB4C8_1989_spg6

Decomposition

Sr2Si Ba

Computed at

2025-06-18 21:41:23

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: agm097488985).

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 agm097488985
data_agm097488985
_cell_length_a     4.25325
_cell_length_b     13.32624
_cell_length_c     12.65573
_cell_angle_alpha  49.27552
_cell_angle_beta   89.97338
_cell_angle_gamma  90.05358
_cell_volume       543.62793
_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 0.42586 0.92331 0.89326 1.00000
  Sr1 Sr 0.92334 0.23409 0.12956 1.00000
  Sr2 Sr 0.42297 0.57120 0.30721 1.00000
  Sr3 Sr 0.42196 0.66425 0.58943 1.00000
  Sr4 Sr 0.41963 0.32257 0.73000 1.00000
  Sr5 Sr 0.92350 0.88970 0.24632 1.00000
  Sr6 Sr 0.42297 0.22723 0.41162 1.00000
  Sr7 Sr 0.42417 0.57888 0.96397 1.00000
  Sr8 Sr 0.92294 0.90560 0.59342 1.00000
  Si1 Si 0.92428 0.67899 0.06051 1.00000
  Si2 Si 0.92351 0.44641 0.20822 1.00000
  Si3 Si 0.92172 0.55454 0.51155 1.00000
  Si4 Si 0.42316 0.00323 0.35491 1.00000
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