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Ba2Sr3CaMg2(SiO4)4

Alexandria ALEX

Alex-ID: agm005244486 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Ba2Sr3CaMg2(SiO4)4
Alex-ID
agm005244486
Elements
6
Sites
28
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
374.82
ų
Cell a
5.5469
Å
Cell b
5.5469
Å
Cell c
14.0666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr3CaMg2(SiO4)4
Ba
2.00 · 7.1%
Sr
3.00 · 10.7%
Ca
1.00 · 3.6%
Mg
2.00 · 7.1%
Si
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-3.3760
eV/atom
Corrected total energy
-209.6558
eV
Raw total energy
-198.4191
eV

Electronic Structure

Indirect band gap
4.7673
eV
Direct band gap
4.8043
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E4F16_1_spg156

Decomposition

Ca2SiO4 Ba2MgSi2O7 BaSr2Mg(SiO4)2 MgO

Computed at

2023-05-11 20:15:54.920489

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: agm005244486).

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 agm005244486
data_agm005244486
_cell_length_a     5.54689
_cell_length_b     5.54689
_cell_length_c     14.06662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       374.81790
_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 0.66667 0.33333 0.25139 1.00000
  Ba2 Ba 0.66667 0.33333 0.74905 1.00000
  Sr1 Sr 0.00000 0.00000 0.91912 1.00000
  Sr2 Sr 0.33333 0.66667 0.08161 1.00000
  Sr3 Sr 0.33333 0.66667 0.57932 1.00000
  Ca1 Ca 0.00000 0.00000 0.41563 1.00000
  Mg1 Mg 0.66667 0.33333 0.00189 1.00000
  Mg2 Mg 0.66667 0.33333 0.49815 1.00000
  Si1 Si 0.00000 0.00000 0.13909 1.00000
  Si2 Si 0.00000 0.00000 0.63268 1.00000
  Si3 Si 0.33333 0.66667 0.36382 1.00000
  Si4 Si 0.33333 0.66667 0.86506 1.00000
  O1 O 0.00000 0.00000 0.25496 1.00000
  O2 O 0.00000 0.00000 0.74795 1.00000
  O3 O 0.33333 0.66667 0.24919 1.00000
  O4 O 0.33333 0.66667 0.75015 1.00000
  O5 O 0.84195 0.15805 0.09151 1.00000
  O6 O 0.84183 0.15817 0.58605 1.00000
  O7 O 0.84195 0.68391 0.09151 1.00000
  O8 O 0.84183 0.68366 0.58605 1.00000
  O9 O 0.31609 0.15805 0.09151 1.00000
  O10 O 0.31634 0.15817 0.58605 1.00000
  O11 O 0.49156 0.50844 0.41071 1.00000
  O12 O 0.49182 0.50818 0.91203 1.00000
  O13 O 0.49156 0.98313 0.41071 1.00000
  O14 O 0.49182 0.98363 0.91203 1.00000
  O15 O 0.01687 0.50844 0.41071 1.00000
  O16 O 0.01637 0.50818 0.91203 1.00000
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