Ba3SrMg2(Si2O7)2

Alexandria ALEX

Alex-ID: agm005286448 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ba3SrMg2(Si2O7)2

Alex-ID

agm005286448

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

369.02

Å³

Cell a

8.2632

Cell b

8.2632

Cell c

5.4050

α angle

89.64

β angle

89.64

γ angle

90.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3SrMg2(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

0.0015

eV/atom

Formation energy

-3.3757

eV/atom

Corrected total energy

-182.7697

Raw total energy

-172.9376

Electronic Structure

Indirect band gap

4.5050

Direct band gap

4.5900

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D4E14_7_spg1

Decomposition

Sr2MgSi2O7 Ba2MgSi2O7

Computed at

2023-05-09 21:24:22.376540

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: agm005286448).

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 agm005286448
data_agm005286448
_cell_length_a     8.26322
_cell_length_b     8.26322
_cell_length_c     5.40504
_cell_angle_alpha  89.64489
_cell_angle_beta   89.64489
_cell_angle_gamma  90.63464
_cell_volume       369.02342
_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 0.83246 0.16426 0.50909 1.00000
  Ba2 Ba 0.33647 0.33647 0.48597 1.00000
  Ba3 Ba 0.16426 0.83246 0.50909 1.00000
  Sr1 Sr 0.66629 0.66629 0.49094 1.00000
  Mg1 Mg 0.50040 0.99884 0.00292 1.00000
  Mg2 Mg 0.99884 0.50040 0.00292 1.00000
  Si1 Si 0.85551 0.85551 0.05102 1.00000
  Si2 Si 0.64085 0.37062 0.95267 1.00000
  Si3 Si 0.13378 0.13378 0.04210 1.00000
  Si4 Si 0.37062 0.64085 0.95267 1.00000
  O1 O 0.50628 0.50628 0.84515 1.00000
  O2 O 0.99501 0.99501 0.13766 1.00000
  O3 O 0.84833 0.84833 0.75139 1.00000
  O4 O 0.64424 0.37381 0.25281 1.00000
  O5 O 0.13750 0.13750 0.74228 1.00000
  O6 O 0.37381 0.64424 0.25281 1.00000
  O7 O 0.68849 0.91474 0.19168 1.00000
  O8 O 0.80919 0.42752 0.81056 1.00000
  O9 O 0.30240 0.07511 0.17578 1.00000
  O10 O 0.19790 0.57947 0.83125 1.00000
  O11 O 0.42752 0.80919 0.81056 1.00000
  O12 O 0.07511 0.30240 0.17578 1.00000
  O13 O 0.57947 0.19790 0.83125 1.00000
  O14 O 0.91474 0.68849 0.19168 1.00000

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