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Cs2BaSi2

Alexandria ALEX

Alex-ID: agm005506732 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs2BaSi2
Alex-ID
agm005506732
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
444.46
ų
Cell a
8.3927
Å
Cell b
8.3927
Å
Cell c
6.3099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2BaSi2
Cs
4.00 · 40.0%
Ba
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3421
eV/atom
Formation energy
0.1199
eV/atom
Corrected total energy
-27.7645
eV
Raw total energy
-27.7645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2083
Total magnetisation
3.1218
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Ba3Si5 Cs CsSi

Computed at

2023-03-20 23:51:03.302258

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: agm005506732).

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 agm005506732
data_agm005506732
_cell_length_a     8.39273
_cell_length_b     8.39273
_cell_length_c     6.30992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.45688
_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
  Cs1 Cs 0.67623 0.17623 0.50000 1.00000
  Cs2 Cs 0.82377 0.67623 0.50000 1.00000
  Cs3 Cs 0.32377 0.82377 0.50000 1.00000
  Cs4 Cs 0.17623 0.32377 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.90603 0.40603 0.00000 1.00000
  Si2 Si 0.59397 0.90603 0.00000 1.00000
  Si3 Si 0.09397 0.59397 0.00000 1.00000
  Si4 Si 0.40603 0.09397 0.00000 1.00000
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