Ba3Sr3Cd2(SiO4)4

Alexandria ALEX

Alex-ID: agm010257596 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba3Sr3Cd2(SiO4)4

Alex-ID

agm010257596

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

425.33

Å³

Cell a

5.7919

Cell b

7.4466

Cell c

9.8720

α angle

87.67

β angle

89.81

γ angle

88.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3Sr3Cd2(SiO4)4

3.00 · 10.7%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0299

eV/atom

Formation energy

-3.0930

eV/atom

Corrected total energy

-200.3108

Raw total energy

-189.0742

Electronic Structure

Indirect band gap

3.1812

Direct band gap

3.1952

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D4E16_23_spg1

Decomposition

Sr2SiO4 Ba2CdSi2O7 Ba2SiO4 CdO

Computed at

2024-08-24 23:58:23.076128

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: agm010257596).

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 agm010257596
data_agm010257596
_cell_length_a     5.79190
_cell_length_b     7.44656
_cell_length_c     9.87196
_cell_angle_alpha  87.66537
_cell_angle_beta   89.81286
_cell_angle_gamma  88.82128
_cell_volume       425.33016
_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 0.46717 0.15837 0.84792 1.00000
  Ba2 Ba 0.50669 0.71377 0.16313 1.00000
  Ba3 Ba 0.98111 0.82731 0.64651 1.00000
  Sr1 Sr 0.01811 0.50592 0.95810 1.00000
  Sr2 Sr 0.50241 0.47856 0.54552 1.00000
  Sr3 Sr 0.05489 0.28431 0.32811 1.00000
  Cd1 Cd 0.95389 0.97225 0.00581 1.00000
  Cd2 Cd 0.49772 0.99915 0.47367 1.00000
  Si1 Si 0.01910 0.76588 0.32958 1.00000
  Si2 Si 0.47151 0.71703 0.81535 1.00000
  Si3 Si 0.55317 0.25651 0.17470 1.00000
  Si4 Si 0.96569 0.27095 0.68199 1.00000
  O1 O 0.17831 0.59399 0.38822 1.00000
  O2 O 0.41624 0.50378 0.81386 1.00000
  O3 O 0.75661 0.40157 0.13959 1.00000
  O4 O 0.90214 0.48512 0.68207 1.00000
  O5 O 0.14336 0.95220 0.37532 1.00000
  O6 O 0.71488 0.76734 0.89084 1.00000
  O7 O 0.75276 0.75938 0.39514 1.00000
  O8 O 0.25374 0.81565 0.89622 1.00000
  O9 O 0.01500 0.75610 0.16197 1.00000
  O10 O 0.47398 0.79732 0.65576 1.00000
  O11 O 0.29930 0.32417 0.11406 1.00000
  O12 O 0.74580 0.16572 0.61655 1.00000
  O13 O 0.62418 0.06140 0.10910 1.00000
  O14 O 0.20727 0.22316 0.60195 1.00000
  O15 O 0.53747 0.24655 0.34343 1.00000
  O16 O 0.98755 0.19655 0.84554 1.00000

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