Ba2SrCa3Mg2(SiO4)4

Alexandria ALEX

Alex-ID: agm005226593 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2SrCa3Mg2(SiO4)4

Alex-ID

agm005226593

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

365.19

Å³

Cell a

5.5085

Cell b

6.9481

Cell c

9.5414

α angle

89.99

β angle

90.04

γ angle

90.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2SrCa3Mg2(SiO4)4

2.00 · 7.1%

1.00 · 3.6%

3.00 · 10.7%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0164

eV/atom

Formation energy

-3.3804

eV/atom

Corrected total energy

-210.4062

Raw total energy

-199.1696

Electronic Structure

Indirect band gap

4.9104

Direct band gap

4.9493

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3E4F16_0_spg1

Decomposition

Ca2SiO4 Ba2MgSi2O7 BaSr2Mg(SiO4)2 MgO

Computed at

2023-05-11 20:24:51.970619

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: agm005226593).

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 agm005226593
data_agm005226593
_cell_length_a     5.50850
_cell_length_b     6.94815
_cell_length_c     9.54145
_cell_angle_alpha  89.98935
_cell_angle_beta   90.04001
_cell_angle_gamma  90.00808
_cell_volume       365.18818
_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 0.00196 0.50024 0.99898 1.00000
  Ba2 Ba 0.49787 0.49964 0.50101 1.00000
  Sr1 Sr 0.99767 0.16007 0.33244 1.00000
  Ca1 Ca 0.50354 0.16602 0.83459 1.00000
  Ca2 Ca 0.50037 0.83336 0.16538 1.00000
  Ca3 Ca 0.99974 0.83380 0.66784 1.00000
  Mg1 Mg 0.00000 0.99994 0.99811 1.00000
  Mg2 Mg 0.50003 0.99931 0.50200 1.00000
  Si1 Si 0.00017 0.73118 0.33364 1.00000
  Si2 Si 0.50011 0.72850 0.83306 1.00000
  Si3 Si 0.50134 0.27136 0.16366 1.00000
  Si4 Si 0.99816 0.27048 0.66958 1.00000
  O1 O 0.00348 0.49979 0.33363 1.00000
  O2 O 0.49766 0.49476 0.83332 1.00000
  O3 O 0.49859 0.50511 0.16522 1.00000
  O4 O 0.00137 0.50434 0.66806 1.00000
  O5 O 0.20174 0.82642 0.44365 1.00000
  O6 O 0.70347 0.82216 0.94221 1.00000
  O7 O 0.73332 0.82307 0.38010 1.00000
  O8 O 0.23584 0.82504 0.87948 1.00000
  O9 O 0.06253 0.82595 0.17745 1.00000
  O10 O 0.56369 0.82188 0.67704 1.00000
  O11 O 0.28975 0.17613 0.06087 1.00000
  O12 O 0.78500 0.17666 0.56758 1.00000
  O13 O 0.75851 0.17823 0.10527 1.00000
  O14 O 0.25981 0.17408 0.61828 1.00000
  O15 O 0.46202 0.17588 0.32183 1.00000
  O16 O 0.94225 0.17661 0.82572 1.00000

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