Ba3SrZn2(Si2O7)2

Alexandria ALEX

Alex-ID: agm010844285 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ba3SrZn2(Si2O7)2

Alex-ID

agm010844285

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

369.24

Å³

Cell a

8.2615

Cell b

8.2615

Cell c

5.4105

α angle

89.72

β angle

89.72

γ angle

90.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3SrZn2(Si2O7)2

3.00 · 12.5%

1.00 · 4.2%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0013

eV/atom

Formation energy

-3.1548

eV/atom

Corrected total energy

-176.8368

Raw total energy

-167.0048

Electronic Structure

Indirect band gap

3.8929

Direct band gap

4.1659

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 14:11:15.487732

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: agm010844285).

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 agm010844285
data_agm010844285
_cell_length_a     8.26150
_cell_length_b     8.26150
_cell_length_c     5.41053
_cell_angle_alpha  89.72273
_cell_angle_beta   89.72273
_cell_angle_gamma  90.72436
_cell_volume       369.24354
_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 0.83573 0.16842 0.49235 1.00000
  Ba2 Ba 0.66400 0.66400 0.51179 1.00000
  Ba3 Ba 0.16842 0.83573 0.49235 1.00000
  Sr1 Sr 0.33367 0.33367 0.50816 1.00000
  Zn1 Zn 0.00007 0.49950 0.99697 1.00000
  Zn2 Zn 0.49950 0.00007 0.99697 1.00000
  Si1 Si 0.14464 0.14464 0.95350 1.00000
  Si2 Si 0.62859 0.35909 0.04365 1.00000
  Si3 Si 0.86663 0.86663 0.96103 1.00000
  Si4 Si 0.35909 0.62859 0.04365 1.00000
  O1 O 0.49294 0.49294 0.15215 1.00000
  O2 O 0.00524 0.00524 0.86488 1.00000
  O3 O 0.15131 0.15131 0.25199 1.00000
  O4 O 0.62567 0.35670 0.74455 1.00000
  O5 O 0.86334 0.86334 0.25973 1.00000
  O6 O 0.35670 0.62567 0.74455 1.00000
  O7 O 0.08638 0.31090 0.80851 1.00000
  O8 O 0.57278 0.19119 0.18926 1.00000
  O9 O 0.92424 0.69862 0.82300 1.00000
  O10 O 0.42024 0.80064 0.17009 1.00000
  O11 O 0.19119 0.57278 0.18926 1.00000
  O12 O 0.69862 0.92424 0.82300 1.00000
  O13 O 0.80064 0.42024 0.17009 1.00000
  O14 O 0.31090 0.08638 0.80851 1.00000

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