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Ba2Zn3Si

Alexandria ALEX

Alex-ID: agm003427866 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Zn3Si
Alex-ID
agm003427866
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
339.70
ų
Cell a
6.5998
Å
Cell b
6.5998
Å
Cell c
9.0387
Å
α angle
110.34
°
β angle
110.34
°
γ angle
92.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zn3Si
Ba
4.00 · 33.3%
Zn
6.00 · 50.0%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.2659
eV/atom
Corrected total energy
-29.3972
eV
Raw total energy
-29.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0735
eV
DOS at Fermi level
5.0789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1260_spg69

Decomposition

BaZnSi BaZn2

Computed at

2022-02-14 17:08:48.274144

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: agm003427866).

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 agm003427866
data_agm003427866
_cell_length_a     6.59979
_cell_length_b     6.59979
_cell_length_c     9.03874
_cell_angle_alpha  110.33906
_cell_angle_beta   110.33906
_cell_angle_gamma  92.74884
_cell_volume       339.70261
_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 0.75000 0.25000 0.50000 1.00000
  Ba2 Ba 0.77054 0.22946 0.00000 1.00000
  Ba3 Ba 0.25000 0.75000 0.50000 1.00000
  Ba4 Ba 0.22946 0.77054 0.00000 1.00000
  Zn1 Zn 0.82072 0.82072 0.16979 1.00000
  Zn2 Zn 0.65093 0.65093 0.83021 1.00000
  Zn3 Zn 0.17928 0.17928 0.83021 1.00000
  Zn4 Zn 0.34907 0.34907 0.16979 1.00000
  Zn5 Zn 0.17399 0.17399 0.34799 1.00000
  Zn6 Zn 0.82601 0.82601 0.65201 1.00000
  Si1 Si 0.66527 0.66527 0.33053 1.00000
  Si2 Si 0.33473 0.33473 0.66947 1.00000
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