BaSr3Zn2(Si2O7)2

Alexandria ALEX

Alex-ID: agm010844833 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

BaSr3Zn2(Si2O7)2

Alex-ID

agm010844833

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

351.34

Å³

Cell a

8.1562

Cell b

8.1562

Cell c

5.2824

α angle

89.54

β angle

89.54

γ angle

89.09

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaSr3Zn2(Si2O7)2

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0011

eV/atom

Formation energy

-3.1726

eV/atom

Corrected total energy

-176.7978

Raw total energy

-166.9658

Electronic Structure

Indirect band gap

3.9463

Direct band gap

4.2203

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D4E14_14_spg1

Decomposition

Sr2ZnSi2O7 Ba2ZnSi2O7

Computed at

2024-04-09 14:08:33.256746

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: agm010844833).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010844833
data_agm010844833
_cell_length_a     8.15621
_cell_length_b     8.15621
_cell_length_c     5.28236
_cell_angle_alpha  89.53737
_cell_angle_beta   89.53737
_cell_angle_gamma  89.09160
_cell_volume       351.33634
_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 0.66531 0.66531 0.51139 1.00000
  Sr1 Sr 0.16556 0.83469 0.49192 1.00000
  Sr2 Sr 0.33152 0.33152 0.50129 1.00000
  Sr3 Sr 0.83469 0.16556 0.49192 1.00000
  Zn1 Zn 0.00052 0.49822 0.00331 1.00000
  Zn2 Zn 0.49822 0.00052 0.00331 1.00000
  Si1 Si 0.87000 0.87000 0.95586 1.00000
  Si2 Si 0.35421 0.63466 0.04888 1.00000
  Si3 Si 0.14114 0.14114 0.94451 1.00000
  Si4 Si 0.63466 0.35421 0.04888 1.00000
  O1 O 0.49472 0.49472 0.14759 1.00000
  O2 O 0.00503 0.00503 0.83639 1.00000
  O3 O 0.87293 0.87293 0.26193 1.00000
  O4 O 0.34882 0.63717 0.74323 1.00000
  O5 O 0.14233 0.14233 0.25069 1.00000
  O6 O 0.63717 0.34882 0.74323 1.00000
  O7 O 0.92868 0.69797 0.81828 1.00000
  O8 O 0.41192 0.80545 0.18654 1.00000
  O9 O 0.08197 0.31168 0.79885 1.00000
  O10 O 0.57692 0.18807 0.20416 1.00000
  O11 O 0.80545 0.41192 0.18654 1.00000
  O12 O 0.31168 0.08197 0.79885 1.00000
  O13 O 0.18807 0.57692 0.20416 1.00000
  O14 O 0.69797 0.92868 0.81828 1.00000

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